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mesityl oxide

Chemical Structure

General Material Information

Preferred name mesityl oxide
Trivial Name Mesityl oxide
Short Description 4-methyl-3-penten-2-one
Formula C6 H10 O
CAS Number 141-79-7
FEMA Number 3368
Flavis Number 7.101
ECHA Number 205-502-5
FDA UNII 77LAC84669
Nikkaji Number J2.540B
Beilstein Number 1361550
MDL MFCD00008900
COE Number 11853
xLogP3-AA 1.40 (est)
NMR Predictor External link
JECFA Food Flavoring 1131 4-methyl-3-penten-2-one
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 141-79-7 ; 4-METHYL-3-PENTEN-2-ONE
Synonyms
  • iso butenyl methyl ketone
  • 2,2-dimethyl vinyl methyl ketone
  • 2,2-dimethylvinyl methyl ketone
  • 3-iso hexen-2-one
  • mesityl oxide natural
  • mesityloxyde
  • methyl 2-methyl-1-propenyl ketone
  • methyl 2,2-dimethyl vinyl ketone
  • methyl 2,2-dimethylvinyl ketone
  • methyl isobutenyl ketone
  • 4-methyl pent-3-en-2-one
  • 2-methyl-2-penten-4-one
  • 4-methyl-3-penten-2-one
  • 4-methyl-3-pentene-2-one
  • 2-methyl-4-oxo-2-pentene
  • 4-methyl-pent-3-en-2-one
  • 4-methylpent-3-en-2-one
  • 3-penten-2-one, 4-methyl-
  • iso propylidene acetone
  • iso propylideneacetone
  • 4-methylpent-3-en-2-one
  • 3-Penten-2-one, 4-methyl-
  • 4-Methyl-3-penten-2-one
  • Isobutenyl methyl ketone
  • Isopropylideneacetone
  • 2-Methyl-2-penten-4-one
  • 4-Methyl-3-pentene-2-one
  • 2-Methyl-4-oxo-2-pentene
  • 2,2-Dimethylvinyl methyl ketone
  • NSC 38717

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

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Literature & References

4-methylpent-3-en-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:141-79-7
Pubchem (cid):8858
Pubchem (sid):134975574
Flavornet:141-79-7
Pherobase:View
Publications by PubMed
A quick, simple, robust method to measure the acidity of ionic liquids.
Determination of residual acetone and acetone related impurities in drug product intermediates prepared as Spray Dried Dispersions (SDD) using gas chromatography with headspace autosampling (GCHS).
Integration of stable isotope and trace contaminant concentration for enhanced forensic acetone discrimination.
Evaluation of electroosmotic markers in aqueous and nonaqueous capillary electrophoresis.
On the adsorption/reaction of acetone on pure and sulfate-modified zirconias.
Morphology control in mesoporous carbon films using solvent vapor annealing.
Determination of effective mobilities of EOF markers in BGE containing sulfated β-cyclodextrin by a two-detector method.
Roles of acetone and diacetone alcohol in coordination and dissociation reactions of uranyl complexes.
Migration behaviour of discontinuous buffers in capillary electrophoresis during protein enrichment.
Effects of curcumin and related compounds on processes involving α-hydroxyethyl radicals.
A trans-AB-bacteriochlorin building block.
TRPA1 is activated by direct addition of cysteine residues to the N-hydroxysuccinyl esters of acrylic and cinnamic acids.
A systematic study on the activation of simple polyethers by MoCl5 and WCl6.
Synthesis of modified homo-N-nucleosides from the reactions of mesityl nitrile oxide with 9-allylpurines and their influence on lipid peroxidation and thrombin inhibition.
Application of artificial neural networks in the prediction of product distribution in electrophoretically mediated microanalysis.
Acetone reactions over the surfaces of polycrystalline UO2: a kinetic and spectroscopic study.
Function-oriented synthesis applied to the anti-botulinum natural product toosendanin.
Structural and formulation factors influencing pyridinium lipid-based gene transfer.
Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats.
Speciation of vanadium in soil.
Speciation of scandium and gallium in soil.
Surprising structural lability of a cysteine-S-conjugate precursor of 4-methyl-4-sulfanylpentan-2-one, a varietal aroma in wine of Vitis vinifera L. cv. Sauvignon blanc.
Origins of selectivity for the [2+2] cycloaddition of alpha,beta-unsaturated ketones within a porous self-assembled organic framework.
Photochemistry of the indoor air pollutant acetone on Degussa P25 TiO2 studied by chemical ionization mass spectrometry.
[Sensory evaluation test: odor component analysis and endotoxin content of Krestin and Carbocrin (generic drug) to compare palatability].
Two-dimensional capillary electrophoresis using tangentially connected capillaries.
On the mechanism of the Skraup-Doebner-Von Miller quinoline synthesis.
A new approach to promoting sluggish Diels-Alder reactions: dihapto-coordination of the diene.
An experimental study of the gas-phase reaction of the NO3 radical with alpha,beta-unsaturated carbonyl compounds.
Refined Synthesis of 2,3,4,5-Tetrahydro-1,3,3-trimethyldipyrrin, a Deceptively Simple Precursor to Hydroporphyrins.
Proline-coated column for the capillary electrochromatographic separation of amino acids by in-column derivatization.
The strongest isolable acid.
Analysis of a model reaction system containing cysteine and (E)-2-methyl-2-butenal, (E)-2-hexenal, or mesityl oxide.
Volatile compounds emitted by sclerotia of Sclerotinia minor, Sclerotinia sclerotiorum, and Sclerotium rolfsii.
Reaction of Resorcinol with alpha,beta-Unsaturated Ketones.
Medium-throughput pKa screening pharmaceuticals by pressure-assisted capillary electrophoresis.
Spectrophotometric determination of ferbam (iron(III) dimethyldithiocarbamate) in commercial sample and wheat grains using 4,7-diphenyl-1,10-phenanthroline after extraction into mesityl oxide.
Quantitative determination of sulfur containing wine odorants at sub-ppb levels. 1. Synthesis of the deuterated analogues.
Preparation and evaluation of an imidazole-coated capillary column for the electrophoretic separation of aromatic acids.
Isotope effects and syn selectivity in the ene reaction of triazolinedione with conjugated enones: aziridinium imide or an open intermediate mechanism?
Olfactory and quantitative analysis of aroma compounds in elder flower (Sambucus nigra L.) drink processed from five cultivars.
A robust method for determining DNA binding constants using capillary zone electrophoresis.
A strategy for the mapping of N-glycans by high-performance capillary electrophoresis.
The analysis of multiple phosphoseryl-containing casein peptides using capillary zone electrophoresis.
Optimization of resolution in capillary zone electrophoresis: combined effect of applied voltage and buffer concentration.
Adrenal-dependent leucopenia after short-term exposure to various airborne irritants in rats.
Low-dose-rate effect of tritium beta-rays on transfection activity of phage DNA related to an oxidative species different from .OH, HO2. O2-., and H2O2.
2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 12. 1,2-Dihydroquinolylmethyl analogues with high activity and specificity for bacterial dihydrofolate reductase.
Second derivative spectrophotometric determination of iron by extraction of the ferroin-perchlorate ion-association complex into mesityl oxide.
Mutagen production by chlorination of methylated alpha,beta-unsaturated ketones.
Quantitative evaluation of sensory irritating and neurobehavioural properties of aliphatic ketones in mice.
Extraction of zinc, cadmium and mercury salicylates.
Biotransformation of monoterpenes by Mentha cell lines.
Selective extractive separation of zinc, cadmium and lead from iodide media with mesityl oxide.
Extraction and separation of bismuth(III).
[Effect of 4-methyl-3-penten-2-one (1-phthalazinyl) hydrazone (budralazine) on intra- and extracranial circulation in cats (author's transl)].
Solvent extraction separation of hafnium with 4-methyl-3-pentene-2-one.
[Styrene migration into wine contained in polyester resin tanks].
Extraction and spectrophotometric determination of cobalt(II) with thiobenzoylacetone and simultaneous determination of cobalt and nickel.
Reaction of glutathione with conjugated carbonyls.
Solvent extraction of tellurium(IV) with mesityl oxide. Direct nephelometric determination.
beta-Methyl-delta-keto-Delta(alphabeta)-hexenoic acid and mesityl oxide as acetyl donors in the enzymic synthesis of acetylcholine.
Hygienic guide series: mesityl oxide.
Liquid-liquid extraction of tungsten(VI) with mesityl oxide application to an alloy steel.
Separation of zirconium by thin-layer chromatography.
[Reaction of phosphatides containing ethanolamine with an alpha,beta-unsaturated ketone (mesityl oxide)].
Catty odours in food: their production in meat stores from mesityl oxide in paint solvents.
Catty odours in food: their production in meat stores from mesityl oxide in paint solvents.
Catty odours in food: the reaction between mesityl oxide and sulphur compounds in foodstuffs.
The effect of crotonylidene isonicotinic acid hydrazone (CIH) and mesityl oxide hydrazone (MIH) in experimental tuberculosis.
The sulphonation of mesityl oxide.
The isolation and purification of two isomers of mesityl oxide.
Acid-base catalysis in non-aqueous solvents; the isomerisation of methyl mesityl oxide oxalate in chlorobenzene solution at 99 degrees.

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
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31563
FooDB:FDB008178
Export Tariff Code:2914.19.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
Formulations/Preparations:
•grade: technical •grades of purity: 97+%

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 98.144897460938
Specific gravity @ 25 °C
Pounds per Gallon 7.173 to 7.223
Refractive Index 1.442 to 1.447 @ 20 °C
Vapor Pressure 8.757 mmHg @ 25 °C
Flash Point TCC Value 30.56 °C TCC
logP (o/w) 1.069 est
Solubility
alcohol Yes
dipropylene glycol Yes
propylene glycol Yes
water, 28900 mg/L @ 20 °C (exp) Yes

Organoleptic Properties

Odor Type: Vegetable
pungent, earthy, vegetable, acrylate, musty, chemical, nutty, chocolate, woody
General comment At 10.00 % in propylene glycol. pungent earthy vegetable acrylic
Mosciano, Gerard, (2009) At 1.00 %. musty, mildew, earthy, chemical, card board like with nutty, chocolate and woody nuances
Flavor Type: Potato
potato, raw, potato baked potato, vegetable, nutty, dirty
Mosciano, Gerard, (2009) At 3.00 ppm. potato bin, raw and baked potato, jimica with raw vegetative, nutty and dirt like nuances

Occurrences

Potential Uses

Applications
Flavoring purposes Vegetable
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 10 - Flammable.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
S 01/02 - Keep locked up and out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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-rabbit LD50 1000 mg/kg
"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 896, 1991.

oral-mouse LD50 710 mg/kg
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982.

intraperitoneal-mouse LD50 354 mg/kg
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.

oral-mammal (species unspecified) LD50 710 mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.

oral-rat LD50 1120 mg/kg
"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 896, 1991.

Dermal Toxicity:
subcutaneous-frog LDLo 1400 mg/kg
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 56, Pg. 346, 1906.

skin-rabbit LD50 5150 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 71, 1974.

subcutaneous-rabbit LDLo 840 mg/kg
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 56, Pg. 346, 1906.

Inhalation Toxicity:
inhalation-mouse LC50 10000 mg/m3/2H
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982.

inhalation-guinea pig LCLo 500 ppm/8H
LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 24, Pg. 46, 1942.

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

inhalation-rat LC50 9000 mg/m3/4H
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982.

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.34 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): ND (μg/capita/day)
Threshold of Concern:540 (μg/person/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: 6
Click here to view publication 6
average usual ppmaverage maximum ppm
baked goods: -2.25000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.75000
fruit ices: -0.75000
gelatins / puddings: -0.50000
granulated sugar: --
gravies: --
hard candy: -1.12000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: -0.40000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.400000.40000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): --
Edible ices, including sherbet and sorbet (03.0): 0.750000.75000
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 1.120001.12000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 2.250002.25000
Meat and meat products, including poultry and game (08.0): --
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.500000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.500000.50000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --

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):

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 204 (FGE.204): Consideration of genotoxicity data on representatives for 18 mono-unsaturated, aliphatic, a,ß-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19 by EFSA
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 63, Revision 2 (FGE.63Rev2): Consideration of aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 63, Revision 3 (FGE.63Rev3): aliphatic secondary alcohols, ketones and related esters evaluated by JECFA (59th and 69th meetings) structurally related to saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids evaluated by EFSA in FGE.07Rev4
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 204 Revision 1 (FGE.204Rev1): consideration of genotoxicity data on representatives for 17 monounsaturated, aliphatic, a,ß-unsaturated ketones and precursors from chemical subgroup 1.2.1 of FGE.19
View page or View pdf

EPI System: View
NIOSH International Chemical Safety Cards:search
NIOSH Pocket Guide:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):141-79-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8858
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1229
WGK Germany:1
4-methylpent-3-en-2-one
Chemidplus:0000141797
EPA/NOAA CAMEO:hazardous materials
RTECS:141-79-7