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isophorone

Chemical Structure

General Material Information

Preferred name isophorone
Trivial Name Isophorone
Short Description 3,5,5-trimethylcyclohex-2-en-1-one
Formula C9 H14 O
CAS Number 78-59-1
FEMA Number 3553
Flavis Number 7.126
ECHA Number 201-126-0
FDA UNII 2BR99VR6WA
Nikkaji Number J1.954B
Beilstein Number 1280721
MDL MFCD00001584
COE Number 11918
xLogP3-AA 1.60 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1112 isophorone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 78-59-1 ; ISOPHORONE
Synonyms
  • iso acetophorone
  • cyclohex-2-en-1-one, 3,5,5-trimethyl-
  • 2-cyclohexen-1-one, 3,5, 5-trimethyl-
  • 2-cyclohexen-1-one, 3,5,5-trimethyl-
  • iso foron
  • iso octopherone
  • a-iso phoron
  • iso phorone
  • 3,5,5-trimethyl cyclohex-2-en-1-one
  • 3,5,5-trimethyl cyclohex-2-enone
  • 3,3,5-trimethyl cyclohex-5-en-1-one
  • 1,5,5-trimethyl-1-cyclohexen-3-one
  • 3,5,5-trimethyl-2-cyclohexen-1-one
  • 3,3,5-trimethyl-2-cyclohexene-1-one
  • 3,5,5-trimethyl-2-cyclohexenone
  • 1,1,3-trimethyl-3-cyclohexene-5-one
  • 3,3,5-trimethyl-5-cyclohexen-1-one
  • 3,3,5-trimethyl-cyclohex-5-en-1-one
  • 3,5,5-trimethylcyclohex-2-en-1-one
  • 3,5,5-trimethylcyclohex-2-enone
  • 3,3,5-trimethylcyclohex-5-en-1-one
  • 3,5,5-trimetil-2-cicloesen-1-one
  • 3,5,5-trimethylcyclohex-2-en-1-one
  • 2-Cyclohexen-1-one, 3,5,5-trimethyl-
  • 3,5,5-Trimethyl-2-cyclohexen-1-one
  • Isoacetophorone
  • 1,1,3-Trimethyl-3-cyclohexene-5-one
  • 3,5,5-Trimethyl-2-cyclohexene-1-one
  • Isoforon
  • Isophoron
  • α-Isophoron
  • 3,5,5-Trimethyl-2-cyclohexenone
  • α-Isophorone
  • 1-Cyclohexen-3-one, 1,5,5-trimethyl-
  • 1,5,5-Trimethyl-3-oxocyclohexene
  • NSC 403657
  • NSC 4881

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3,5,5-trimethylcyclohex-2-en-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:78-59-1
Pubchem (cid):6544
Pubchem (sid):134970915
Pherobase:View
Publications by US Patents
4,010,205 - Process for the preparation of a diketone derivative
Publications by PubMed
Performance behavior of modified cellulosic fabrics using polyurethane acrylate copolymer.
Cytocompatibility and osteogenesis evaluation of HA/GCPU composite as scaffolds for bone tissue engineering.
[Non-taxoid chemical constituents from needles of Taxus cuspidata].
Integrating open-source software applications to build molecular dynamics systems.
Diisocyanate mediated polyether modified gelatin drug carrier for controlled release.
Sampling of respirable isocyanate particles.
Testing of glove efficacy against sprayed isocyanate coatings utilizing a reciprocating permeation panel.
Cross-sectional survey of workers exposed to aliphatic diisocyanates using detailed respiratory medical history and questions regarding accidental skin and respiratory exposures.
Fabrication and evaluation of physical properties and cytotoxicity of zein-based polyurethanes.
Interactions between fluorinated cationic guar gum and surfactants in the dilute and semi-dilute solutions.
Quasi-double-blind screening of semiochemicals for reducing navel orangeworm oviposition on almonds.
Understanding factors that influence protective glove use among automotive spray painters.
Silver(I) supramolecular complexes generated from isophorone-based ligands: crystal structures and enhanced nonlinear optical properties through metal complexation.
Identification of saffron aroma compound β-isophorone (3,5,5-trimethyl-3-cyclohexen-1-one) in some V. vinifera grape varieties.
Simultaneous interpenetrating silicone hydrogel based on radical/addition polymerization for extended release of ocular therapeutics.
Dry sampling of gas-phase isocyanates and isocyanate aerosols from thermal degradation of polyurethane.
Development of semiochemical attractants for monitoring and controlling Chlorophorus caragana.
Contact allergy to isocyanates after accidental spillage.
Associating and rheological behaviors of fluorinated cationic guar gum in aqueous solutions.
Preparation and antibacterial property of waterborne polyurethane/Zn-Al layered double hydroxides/ZnO nanocomposites.
Allergic skin inflammation induced by chemical sensitizers is controlled by the transcription factor Nrf2.
Preparation and characterization of poly(pluronic-co-L-lactide) nanofibers for tissue engineering.
Substituent group variations directing the molecular packing, electronic structure, and aggregation-induced emission property of isophorone derivatives.
Versatile fabrication of nanocomposite microcapsules with controlled shell thickness and low permeability.
Microbial transformations of isophorone by Alternaria alternata and Neurospora crassa.
Physicochemical studies on polyurethane/siloxane cross-linked films for hydrophobic surfaces by the sol-gel process.
Compatible compositions based on aqueous polyurethane dispersions and sodium alginate.
The degradation of Isophorone by catalytic wet air oxidation on Ru/TiZrO4.
Synthesis and evaluation of antibacterial polyurethane coatings made from soybean oil functionalized with dimethylphenylammonium iodide and hydroxyl groups.
Preparation of water-resistant antifog hard coatings on plastic substrate.
Transferability of aliphatic isocyanates from recently applied paints to the skin of auto body shop workers.
Synthesis and preliminary in vivo evaluations of polyurethane microstructures for transdermal drug delivery.
Aerobic oxidation of β-isophorone catalyzed by N-hydroxyphthalimide: the key features and mechanism elucidated.
Migrating components in a polyurethane laminating adhesive identified using gas chromatography/mass spectrometry.
Preparation and characterization of self-emulsified waterborne nitrocellulose.
Applicability and robustness of the hen's egg test for analysis of micronucleus induction (HET-MN): results from an inter-laboratory trial.
Airborne isocyanate exposures in the collision repair industry and a comparison to occupational exposure limits.
Identification of aroma-active compounds in Jiashi muskmelon juice by GC-O-MS and OAV calculation.
Utilizing peptidic ordering in the design of hierarchical polyurethane/ureas.
Occupational contact allergy to monomeric isocyanates.
New biobased high functionality polyols and their use in polyurethane coatings.
Volatile organic compounds in headspace over electrical components at 75 to 200°C - part 1. identification of constituents and emission rates.
Activation of boron nitride nanotubes and their polymer composites for improving mechanical performance.
Biodegradable polyesterurethanes with shape-memory properties for dexamethasone and aspirin controlled release.
Toxicity ranking and toxic mode of action evaluation of commonly used agricultural adjuvants on the basis of bacterial gene expression profiles.
Synthesis and characterization of waterborne polyurethane/Cu(II)-loaded hydroxyapatite nanocomposites with antibacterial activity.
Electrospun polyurethane fibers for absorption of volatile organic compounds from air.
Progesterone 5β-reductase of Erysimum crepidifolium: cDNA cloning, expression in Escherichia coli, and reduction of enones with the recombinant protein.
Special susceptive aqueous ammonia chemi-sensor: extended applications of novel UV-curable polyurethane-clay nanohybrid.
Comparisons of three polyethyleneimine-derived nanoparticles as a gene therapy delivery system for renal cell carcinoma.
[PEGylation of polyamidoamine dendrimer and the properties for gene vectors].
Elimination kinetics of diisocyanates after specific inhalative challenges in humans: mass spectrometry analysis, as a basis for biomonitoring strategies.
Polyurethanes as supports for human retinal pigment epithelium cell growth.
Enhanced gene delivery using biodegradable poly(ester amine)s (PEAs) based on low-molecular-weight polyethylenimine and poly(epsilon-caprolactone)-pluronic-poly(epsilon-caprolactone).
Biological monitoring for isocyanates.
Shape-memory anchoring system for bladder sensors.
Development of a permeation panel to test dermal protective clothing against sprayed coatings.
Properties of small molecular drug loading and diffusion in a fluorinated PEG hydrogel studied by H molecular diffusion NMR and F spin diffusion NMR.
Predicting water sorption and volume swelling in dense polymer systems via computer simulation.
The synthesis and spectral properties of a stimuli-responsive D-π-A charge transfer dye.
Composition of sulla (Hedysarum coronarium L.) honey solvent extractives determined by GC/MS: norisoprenoids and other volatile organic compounds.
Volatile composition screening of Salix spp. nectar honey: benzenecarboxylic acids, norisoprenoids, terpenes, and others.
Signalling pathway of isophorone diisocyanate-responsive interleukin-8 in airway smooth muscle cells.
PEG- and PDMAEG-graft-modified branched PEI as novel gene vector: synthesis, characterization and gene transfection.
Liquid chromatography method to determine polyamines in thermosetting polymers.
Adsorption efficiency of respirator filter cartridges for isocyanates.
Influences of hydraulic loading rate on SVOC removal and microbial community structure in drinking water treatment biofilters.
Contact allergy to epoxy resins--a 10-year study.
Airborne allergy to isophoronediamine and epoxy resin.
Application of prepared waterborne polyurethane extended with chitosan to impart antibacterial properties to acrylic fabrics.
[Determination of nitroaromatics and cyclo ketones in sea water' by gas chromatography coupled with activated carbon fiber solid-phase micro-extraction].
Microwave irradiation as a versatile tool for increasing reaction rates and yields in synthesis of optically active polyamides containing flexible L-leucine amino acid.
Heterogeneously catalyzed asymmetric hydrogenation of C=C bonds directed by surface-tethered chiral modifiers.
[Determination of isophorone in air of work places with thermal desorption-gas chromatography].
Synthesis and characterization of a sterically stabilized polyelectrolyte using isophorone diisocyanate as the coupling reagent.
An oilwell cement slurry additivated with bisphenol diglycidil ether/isophoronediamine--kinetic analysis and multivariate modelings at slurry/HCl interfaces.
Contact and respiratory sensitizers can be identified by cytokine profiles following inhalation exposure.
Conveniently synthesized isophorone dyes for high efficiency dye-sensitized solar cells: tuning photovoltaic performance by structural modification of donor group in donor-pi-acceptor system.
Porous bioactive scaffold of aliphatic polyurethane and hydroxyapatite for tissue regeneration.
Fabrication and characterization of ophthalmically compatible hydrogels composed of poly(dimethyl siloxane-urethane)/Pluronic F127.
New attractants for males of the solanaceous fruit fly Bactrocera latifrons.
The respiratory local lymph node assay as a tool to study respiratory sensitizers.
Validation of transferability of DBA derivatization and LC-MS/MS determination method for isocyanates via an interlaboratory comparison.
Contact sensitization to 4,4'-diaminodiphenylmethane and to isocyanates among general dermatology patients.
Micromorphology and phase behavior of cationic polyurethane segmented copolymer modified with hydroxysilane.
Quality and functionality of saffron: quality control, species assortment and affinity of extract and isolated saffron compounds to NMDA and sigma1 (sigma-1) receptors.
The influence of isocyanurate content on the bioperformance of hydrocarbon-based polyurethanes.
Skin exposure to aliphatic polyisocyanates in the auto body repair and refinishing industry: II. A quantitative assessment.
Model of drug-loaded fluorocarbon-based micelles studied by electron-spin induced (19)f relaxation NMR and molecular dynamics simulation.
Preparation of polyurethane nanocapsules by miniemulsion polyaddition.
Comparison of the volatile composition in thyme honeys from several origins in Greece.
Model fluorous polyurethane surface modifiers having co-polyoxetane soft blocks with trifluoroethoxymethyl and bromomethyl side chains.
Th2 Cytokines in Skin Draining Lymph Nodes and Serum IgE Do Not Predict Airway Hypersensitivity to Intranasal Isocyanate Exposure in Mice.
[Studies on chemical constituents of phenols in fresh Houttuynia cordata].
Use of telechelic cis-1,4-polyisoprene cationomers in the synthesis of antibacterial ionic polyurethanes and copolyurethanes bearing ammonium groups.
Development of a biodegradable bioadhesive containing urethane groups.
Synthesis, characterization, shrinkage and curing kinetics of a new low-shrinkage urethane dimethacrylate monomer for dental applications.
Determination of isophorone in food samples by solid-phase microextraction coupled with gas chromatography-mass spectrometry.
Mechanistic insights into the proline-directed enantioselective heterogeneous hydrogenation of isophorone.
[Study of pyrolysates of beta-carotene in tobacco].
A variety of volatile compounds as markers in unifloral honey from dalmatian sage (Salvia officinalis L.).
Water makes it hydrophobic: contraphilic wetting for polyurethanes with soft blocks having semifluorinated and 5,5-dimethylhydantoin side chains.
A method of test for residual isophorone diisocyanate trimer in new polyester-polyurethane coatings on light metal packaging using liquid chromatography with tandem mass spectrometric detection.
Enantiomerically pure isophorone diamine [3-(aminomethyl)-3,5,5-trimethylcyclohexylamine]: a chiral 1,4-diamine building block made available on large scale.
Stability studies on colloidal suspensions of polyurethane nanocapsules.
Hybrid materials covalently incorporated with isophorone-based dyes through sol-gel process for nonlinear optical applications.
Inconsistencies between cytokine profiles, antibody responses, and respiratory hyperresponsiveness following dermal exposure to isocyanates.
Generation of saffron volatiles by thermal carotenoid degradation.
Modification of the biopolymer castor oil with free isocyanate groups to be applied as bioadhesive.
[Determination of isophorone in air in working places].
NMAM methods update: a laboratory response to concerns about technologically outdated and problematic methods.
Solid-state linear-dichroic IR-spectroscopy of isophorone derivatives with potential non-linear optical application.
Heterogeneously catalyzed asymmetric C=C hydrogenation: origin of enantioselectivity in the proline-directed Pd/isophorone system.
An FTIR investigation of isocyanate skin absorption using in vitro guinea pig skin.
Syntheses and odor of "bulky group"-modified sandalwood odorants: isophorono-beta-santalol analogues.
Use of SPME-GC-MS in the study of time evolution of the constituents of saffron aroma: modifications of the composition during storage.
Generation of aroma compounds from Ditaxis heterantha by Saccharomyces cerevisiae.
Determination of airborne isocyanates generated during the thermal degradation of car paint in body repair shops.
Polyurethanes containing oxetane-derived poly(2,2-substituted-1,3-propylene oxide) soft blocks: copolymer effect on wetting behavior.
Chemical analysis of 2,4-toluene diisocyanate, 1,6-hexamethylene diisocyanate and isophorone diisocyanate in petrolatum patch-test preparations.
Non-targeted multi-component analytical surveillance of plastic food contact materials: Identification of substances not included in EU positive lists and their risk assessment.
Polyurethane biocidal polymeric surface modifiers.
Biotransformation of racemic diisophorone by Cephalosporium aphidicola and Neurospora crassa.
Antifungal activity and biotransformation of diisophorone by Botrytis cinerea.
Mechanism of the formation of a dehydrated ion by an unusual loss of oxygen at the 4'-carbonyl group of abscisic acid methyl ester in electron ionization mass spectrometry.
[Determination of isophorone in foods].
Identification of natural dyes used in works of art by pyrolysis-gas chromatography/mass spectrometry combined with in situ trimethylsilylation.
Allergic contact dermatitis from isocyanates among sculptors.
Cytokine mRNA profiles for isocyanates with known and unknown potential to induce respiratory sensitization.
An attempt to improve diagnostics of contact allergy due to epoxy resin systems. First results of the multicentre study EPOX 2002.
Synthesis of core-shell polyurethane-urea nanoparticles containing 4,4'-methylenedi-p-phenyl diisocyanate and isophorone diisocyanate by self-assembled neutralization emulsification.
Synthesis and characterization of novel polyurethane cationomers with dipeptide sequences and alkylammonium groups.
Pulmonary irritant potency of polyisocyanate aerosols in rats: comparative assessment of irritant threshold concentrations by bronchoalveolar lavage.
Determination of amines as pentafluoropropionic acid anhydride derivatives in biological samples using liquid chromatography and tandem mass spectrometry.
Determinants of isocyanate exposures in auto body repair and refinishing shops.
Sonochemical asymmetric hydrogenation of isophorone on proline modified Pd/Al2O3 catalysts.
Common shoe allergens undetected by commercial patch-testing kits: dithiodimorpholine and isocyanates.
Synthesis and characterization of polyurethane and poly(ether urethane) nanocapsules using a new technique of interfacial polycondensation combined to spontaneous emulsification.
Allergic contact dermatitis from dicyclohexylmethane-4,4'-diisocyanate.
Evaluation of denuder sampling for a mixture of three common gaseous diisocyanates.
Old Yellow Enzyme from Candida macedoniensis catalyzes the stereospecific reduction of the C=C bond of ketoisophorone.
Thresholds of carcinogenicity of flavors.
Semiochemical strategies for sea louse control: host location cues.
Combinations of microphase separation and terminal multiple hydrogen bonding in novel macromolecules.
Diisocyanate emission from a paint product: a preliminary analysis.
Persistent organic pollutants (POPs) in surface sediments of Donghu Lake, Wuhan, Hubei, China.
Airborne thermal degradation products of polyurethene coatings in car repair shops.
Occupational epoxy resin allergic contact dermatitis.
Spill-induced sensitization to isophoronediamine.
Linear type azo-containing polyurethane as drug-coating material for colon-specific delivery: its properties, degradation behavior, and utilization for drug formulation.
Polyurethanes based on dihydroxamic acids. Synthesis, chemical characterization, and biological activity.
Cutaneous sensitization to some polyisocyanate prepolymers in guinea pigs.
Occupational allergic contact dermatitis from isophoronediamine (IPDA) in operative-clothing manufacture.
Quantitative analysis of polychlorinated biphenyls, organochlorine insecticides, polycyclic aromatic hydrocarbons, polychlorinated hydrocarbons and polynitrohydrocarbons in spiked samples of soil, water and plasma by selected-ion monitoring gas chromatography-mass spectrometry.
Synthesis and characterization of segmented polyurethanes based on amphiphilic polyether diols.
Re-evaluation of chromosomal aberration induction on nine mouse lymphoma assay "unique positive' NTP carcinogens.
Detection of in vitro clastogens and spindle poisons by the mouse lymphoma assay using the microwell method: interim report of an international collaborative study.
Alpha 2u-globulins in the urine of male rats: a reliable indicator for alpha 2u-globulin accumulation in the kidney.
Contact dermatitis due to 3-amino-methyl-3,5,5-trimethylcyclohexylamine (isophoronediamine; IPD)
Total IgE antibody production in BALB/c mice after dermal exposure to chemicals.
Occupational airborne allergic contact dermatitis due to 3-amino-methyl-3,5,5-trimethylcyclohexylamine.
Test chamber exposure of humans to 1,6-hexamethylene diisocyanate and isophorone diisocyanate.
Biological monitoring of hexamethylene- and isophorone-diisocyanate by the determination of hexamethylene- and isophorone-diamine in hydrolysed urine using liquid chromatography and mass spectrometry.
Biocompatible polyurethane-based hydrogel.
Occupational airborne allergic contact dermatitis in parquet layers.
Differences in alpha 2u-globulins increased in male rat kidneys following treatment with several alpha 2u-globulin accumulating agents: cystein protease(s) play(s) an important role in production of kidney-type-alpha 2u-globulin.
Variable effects of chemical allergens on serum IgE concentration in mice. Preliminary evaluation of a novel approach to the identification of respiratory sensitizers.
Contact sensitization due to isophoronediamine.
Occupational asthma caused by a hardener containing an aliphatic and a cycloaliphatic diamine.
Characterization of murine immune responses to allergenic diisocyanates.
Erythema multiforme after contact dermatitis in response to an epoxy sealant.
NCI-Black-Reiter (NBR) male rats fail to develop renal disease following exposure to agents that induce alpha-2u-globulin (alpha 2u) nephropathy.
Characteristics of chemical binding to alpha 2u-globulin in vitro--evaluating structure-activity relationships.
Rapid toxicity testing based on mitochondrial respiratory activity.
Lysosomal degradation of alpha 2u-globulin and alpha 2u-globulin-xenobiotic conjugates.
Adrenal-dependent leucopenia after short-term exposure to various airborne irritants in rats.
Effects of selected chemicals on the glutathione status in the male reproductive system of rats.
DNA binding study of isophorone in rats and mice.
Contact hypersensitivity response to isophorone diisocyanate in mice.
Isophoronediamine (IPD) dermatitis in Spain.
[Contact dermatitis caused by isophorone diamine].
Mutagenicity studies on ketone solvents: methyl ethyl ketone, methyl isobutyl ketone, and isophorone.
Responses of the L5178Y tk+/tk- mouse lymphoma cell forward mutation assay: III. 72 coded chemicals.
Mechanical properties and biocompatibility of two polyepoxy matrices: DGEBA-DDM and DGEBA-IPD.
Toxicology and carcinogenesis studies of isophorone in F344 rats and B6C3F1 mice.
NTP Toxicology and Carcinogenesis Studies of Isophorone (CAS No. 78-59-1) in F344/N Rats and B6C3F1 Mice (Gavage Studies).
[Spectrophotometric determination of alpha-isophorone in water].
Mutagen production by chlorination of methylated alpha,beta-unsaturated ketones.
Vapour and liquid diffusion of model penetrants through human skin; correlation with thermodynamic activity.
Correlation of thermodynamic activity and vapour diffusion through human skin for the model compound, benzyl alcohol.
Quantitative variation of pheromone components in the spruce bark beetleIps typographus from different attack phases.
Quantitative evaluation of sensory irritating and neurobehavioural properties of aliphatic ketones in mice.
Intrinsic color of isophorone polyurethane for maxillofacial prosthetics. Part II: Color stability.
Intrinsic color of isophorone polyurethane for maxillofacial prosthetics. Part I: Physical properties.
Toxicity of acenaphthene and isophorone to early life stages of fathead minnows.
Exposure to isophorone and other organic solvents in a screen printing plant.
Early life stage toxicity tests with a saltwater fish: effects of eight chemicals on survival growth, and development of sheepshead minnows (Cyprinodon variegatus).
Isophorone diisocyanate induced respiratory disease (IPDI).
[Dismutation as a metabolic pathway : transformation of the trimethyl 3,5,5, cyclohexanone (author's transl)].
Cross-sensitivity between isophorone diamine (IPD) and isophorone diisocyanate (IPDI).
[Metabolic transformations of the trimethyl - 3,5,5, cyclohexene-2, one-1 (isophorone) (author's transl)].
Occupational allergic contact dermatitis to isophorone diamine (IPD) used as an epoxy resin hardener.
[Occupational dermatoses due to polyurethane drugs].
[Metabolic transformations of 3,5,5-trimethyl-cyclohexanone (dihydro-isophorone). Demonstration of a new metabolic pathway: dismutation].
[Toxicity of an industrial solvent, isophorone: irritation power vis-à-vis teguments and mucosa].
[1st results of the study of metabolism in rabbits of an industrial solvent: the isophorone].
[Vinylogous aminomethylation of isophorone].
Determination of small quantities of isophorone in air.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
FDA Indirect Additives used in Food Contact Substances:View
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C14743
HMDB (The Human Metabolome Database):HMDB31195
FooDB:FDB003216
Export Tariff Code:2914.29.1000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
Formulations/Preparations:
purity: 98.0% by wt., min.

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 138.20977783203
Specific gravity @ 25 °C
Pounds per Gallon 7.647 to 7.714
Refractive Index 1.474 to 1.481 @ 20 °C
Boiling Point 213 to 215°C @ 760 mm Hg
Vapor Pressure 0.15 mmHg @ 25 °C
Vapor Density 4.7
Flash Point TCC Value 84.44 °C TCC
logP (o/w) 1.7
Solubility
alcohol Yes
water, 3010 mg/L @ 25 °C (est) Yes
water, 1.20E+04 mg/L @ 25 °C (exp) Yes

Organoleptic Properties

Odor Type: Woody
cooling, woody, sweet, green, camphoreous, fruity, musty, cedarwood, tobacco, leathery
General comment At 0.10 % in propylene glycol. cooling woody sweet green camphor fruity musty cedarwood tobacco leather
Mosciano, Gerard P&F 18, No. 5, 39, (1993) Cooling, woody, sweet, green, camphoreous, fruity and musty
Flavor Type: Green
sweet, green, waxy, woody, cooling, pulpy, citrus
Mosciano, Gerard P&F 18, No. 5, 39, (1993) At 30.00 ppm. Sweet, green, waxy, woody, cooling pulpy mouthfeel and citrus

Occurrences

Potential Uses

Applications
Odor purposes Fruit
Flavoring purposes Citrus, Grapefruit, Mint, Orange, Papaya
Cosmetic purposes Not used anymore

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 21/22 - Harmful in contact with skin and if swallowed.
R 36/37 - Irritating to eyes and respiratory system.
R 40 - Possible risks of irreversable effects.
S 02 - Keep out of the reach of children.
S 13 - Keep away from food, drink and animal feedingstuffs.
S 23 - Do not breath vapour.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 46 - If swallowed, seek medical advice immediately and show this container or label.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 1870 mg/kg
Union Carbide Data Sheet. Vol. 11/15/1971.

oral-guinea pig LD50 700 mg/kg
National Technical Information Service. Vol. OTS0535380.

oral-mouse LD50 2690 mg/kg
Toxicology and Applied Pharmacology. Vol. 17, Pg. 498, 1970.

oral-rabbit LD50 1420 mg/kg
National Technical Information Service. Vol. OTS0535380

intravenous-dog LD > 10 mg/kg
BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: PULSE RATE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
National Technical Information Service. Vol. OTS0535380

Dermal Toxicity:
skin-rabbit LD50 1500 ul/kg
Union Carbide Data Sheet. Vol. 11/15/1971.

skin-rat LD50 1390 mg/kg
National Technical Information Service. Vol. OTS0526403.

Inhalation Toxicity:
inhalation-rat LC50 7000 mg/m3
LUNGS, THORAX, OR RESPIRATION: DYSPNEA SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0572861

inhalation-guinea pig LC50 4600 ppm/8H
"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 290, 1986.

inhalation-mouse LC > 3500 mg/kg/6H
LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA
National Technical Information Service. Vol. OTS0535380

inhalation-human TCLo 25 ppm
LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE
Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946.

Safety in use information

Category:
adhesives for food packaging
IFRA Critical Effect:
Insufficient data
View the IFRA Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%):
Category 1: Products applied to the lips
See notebox %
Category 2: Products applied to the axillae
See notebox %
Category 3: Products applied to the face/body using fingertips
See notebox %
Category 4: Products related to fine fragrance
See notebox %
Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
See notebox %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
See notebox %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
See notebox %
Category 5D: Baby Creams, baby Oils and baby talc
See notebox %
Category 6: Products with oral and lip exposure
See notebox %
Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
See notebox %
Category 7B: Leave-on products applied to the hair with some hand contact
See notebox %
Category 8: Products with significant anogenital exposure
See notebox %
Category 9: Products with body and hand exposure, primarily rinse off
See notebox %
Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
See notebox %
Category 10B: Household aerosol/spray products
See notebox %
Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
See notebox %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
See notebox %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
See notebox
Notes:
IFRA FLAVOR REQUIREMENTS:

Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

Fragrance ingredient restriction - Note box
On the basis of established maximum concentration levels of this substance in commercially available natural sources (like essential oils and extracts), exposure to this substance from the use of these oils and extracts is not significant and the use of these oils is authorized as long as the level of Isophorone in the finished product does not exceed 0.0013%.
Maximised Survey-derived Daily Intakes (MSDI-EU): 4.60 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.10 (μg/capita/day)
Structure Class: II
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 11
Click here to view publication 11
average usual ppmaverage maximum ppm
baked goods: -10.00000
beverages(nonalcoholic): -10.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -1.00000
condiments / relishes: -1.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -4.70000
fruit ices: --
gelatins / puddings: -50.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: -1.00000
snack foods: --
soft candy: -50.00000
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 212: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.6 of FGE.19
View page or View pdf

List of apha, beta-Unsaturated Aldehydes and Ketones representative of FGE.19 substances for Genotoxicity Testing [1] - Statement of the Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 212 Revision 1 (FGE.212Rev1): alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.6 of FGE.19.
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 51, Revision 1 (FGE.51Rev1): Consideration of alicyclic ketones and secondary alcohols and related esters evaluated by the JECFA (59th meeting) structurally related to alicyclic ketones secondary alcohols and related esters in FGE.09Rev3 (2011)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 212 Revision 3 (FGE.212Rev3): a,ß-unsaturated alicyclic ketones and precursors from chemical subgroup 2.6 of FGE.19
View page or View pdf

Flavouring Group Evaluation 51, Revision 2 (FGE.51Rev2): Consideration of alicyclic ketones and secondary alcohols and related esters evaluated by JECFA (59th meeting) structurally related to alicyclic ketones secondary alcohols and related esters in FGE.09Rev6 (2015)
View page or View pdf

Safety and efficacy of secondary alicyclic saturated and unsaturated alcohols, ketones, ketals and esters with ketals containing alicyclic alcohols or ketones and esters containing secondary alicyclic alcohols from chemical group 8 when used as flavourings for all animal species
View page or View pdf

EPI System: View
EPA-Iris:IRIS
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
Carcinogenic Potency Database:Search
EPA Substance Registry Services (TSCA):78-59-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6544
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WGK Germany:1
3,5,5-trimethylcyclohex-2-en-1-one
Chemidplus:0000078591
EPA/NOAA CAMEO:hazardous materials
RTECS:78-59-1