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3-octanone

Chemical Structure

General Material Information

Preferred name 3-octanone
Trivial Name 3-Octanone
Short Description ethyl amyl ketone
Formula C8 H16 O
CAS Number 106-68-3
FEMA Number 2803
Flavis Number 7.062
ECHA Number 203-423-0
FDA UNII 79173B4107
Nikkaji Number J3.245J
Beilstein Number 1700021
MDL MFCD00009515
COE Number 2042
xLogP3-AA 2.30 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 290 3-octanone
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 106-68-3 ; 3-OCTANONE
Synonyms
  • amyl ethyl ketone
  • N- amyl ethyl ketone
  • ethyl amyl ketone
  • ethyl N-amyl ketone
  • ethyl N-pentyl ketone
  • ethyl pentyl ketone
  • ethylamylketone
  • heptanone, methyl-
  • ketone, ethyl pentyl
  • oct-3-one
  • octan-3-one
  • 3-oxo octane
  • 3-octanone
  • N- octanone-3
  • EAK
  • n-Octanone-3
  • n-Amyl ethyl ketone
  • 3-Oxooctane
  • NSC 60161
  • 3-Octanal

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

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Literature & References

octan-3-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:106-68-3
Pubchem (cid):246728
Pubchem (sid):134971924
Flavornet:106-68-3
Pherobase:View
Publications by US Patents
3,952,024 - Furfurylthioacetone
Certain 2,5-dimethyl-3-thiopyrazines
Publications by PubMed
Ruthenium Complexes with Dendritic Ferrocenyl Phosphanes: Synthesis, Characterization, and Application in the Catalytic Redox Isomerization of Allylic Alcohols.
Gas Chromatography-Mass Spectrometry Method Optimized Using Response Surface Modeling for the Quantitation of Fungal Off-Flavors in Grapes and Wine.
Attraction of Callosobruchus maculatus (F.) (Coleoptera: Bruchidae) to four varieties of Lathyrus sativus L. seed volatiles.
The dynamics of the HS/SPME-GC/MS as a tool to assess the spoilage of minced beef stored under different packaging and temperature conditions.
Chemical composition and aroma evaluation of volatile oils from edible mushrooms (Pleurotus salmoneostramineus and Pleurotus sajor-caju).
Carbonyl reduction in the biosynthesis of a male sex pheromone secreted by the grape borer Xylotrechus pyrrhoderus.
HS/GC-MS analyzed chemical composition of the aroma of fruiting bodies of two species of genus Lentinus (Higher Basidiomycetes).
Studies on volatile organic compounds of some truffles and false truffles.
Transport of hop aroma compounds across Caco-2 monolayers.
The volatome of Aspergillus fumigatus.
Identification of volatile biomarkers of gastric cancer cells and ultrasensitive electrochemical detection based on sensing interface of Au-Ag alloy coated MWCNTs.
Identification of volatile markers in potato brown rot and ring rot by combined GC-MS and PTR-MS techniques: study on in vitro and in vivo samples.
Assessing the chemotaxis behavior of Physarum polycephalum to a range of simple volatile organic chemicals.
Evaluation of volatile metabolites as markers in Lycopersicon esculentum L. cultivars discrimination by multivariate analysis of headspace solid phase microextraction and mass spectrometry data.
Release and uptake of volatile organic compounds by human hepatocellular carcinoma cells (HepG2) in vitro.
Potential aromatic compounds as markers to differentiate between Tuber melanosporum and Tuber indicum truffles.
Furry pet allergens, fungal DNA and microbial volatile organic compounds (MVOCs) in the commercial aircraft cabin environment.
Can volatile organic metabolites be used to simultaneously assess microbial and mite contamination level in cereal grains and coffee beans?
Multiple headspace-solid-phase microextraction: an application to quantification of mushroom volatiles.
The Paleobiosphere: a novel device for the in vivo testing of hydrocarbon producing-utilizing microorganisms.
Formation yields of C8 1,4-hydroxycarbonyls from OH + n-octane in the presence of NO.
[Analyze on volatile compounds of Antrodia camphorata using HS-SPME-GC-MS].
Influence of various growth parameters on fungal growth and volatile metabolite production by indoor molds.
Olfactory cues from plants infected by powdery mildew guide foraging by a mycophagous ladybird beetle.
Detection of characteristic metabolites of Aspergillus fumigatus and Candida species using ion mobility spectrometry-metabolic profiling by volatile organic compounds.
8-Carbon oxylipins inhibit germination and growth, and stimulate aerial conidiation in Aspergillus nidulans.
Different molecular types of Pseudomonas fragi have the same overall behaviour as meat spoilers.
Golgi-modifying properties of macfarlandin E and the synthesis and evaluation of its 2,7-dioxabicyclo[3.2.1]octan-3-one core.
Volatile organic components from fresh non-edible Basidiomycetes fungi.
Olfactory response of Haematobia irritans (Diptera: Muscidae) to cattle-derived volatile compounds.
Synthesis of the deuterated sex pheromone components of the grape borer, Xylotrechus pyrrhoderus.
Influence of sporophore development, damage, storage, and tissue specificity on the enzymic formation of volatiles in mushrooms (Agaricus bisporus).
Antimicrobial activities of components of the glandular secretions of leaf cutting ants of the genus Atta.
Use of headspace SPME-GC-MS for the analysis of the volatiles produced by indoor molds grown on different substrates.
A GC-MS study of the volatile organic composition of straw and oyster mushrooms during maturity and its relation to antioxidant activity.
Induction of conidiation by endogenous volatile compounds in Trichoderma spp.
The cytotoxic properties and preferential toxicity to tumour cells displayed by some 2,4-bis(benzylidene)-8-methyl-8-azabicyclo[3.2.1] octan-3-ones and 3,5-bis(benzylidene)-1-methyl-4-piperidones.
Correlation between the pattern volatiles and the overall aroma of wild edible mushrooms.
Host recognition by the specialist hoverfly Microdon mutabilis, a social parasite of the ant Formica lemani.
Genetic diversity of volatile components in Xinjiang Wild Apple (Malus sieversii).
Indoor molds, bacteria, microbial volatile organic compounds and plasticizers in schools--associations with asthma and respiratory symptoms in pupils.
Differentiation of aroma characteristics of pine-mushrooms (Tricholoma matsutake Sing.) of different grades using gas chromatography-olfactometry and sensory analysis.
Asymmetric induction in hydrogen-mediated reductive aldol additions to alpha-amino aldehydes catalyzed by rhodium: selective formation of syn-stereotriads directed by intramolecular hydrogen-bonding.
Characterization of aroma-active compounds in raw and cooked pine-mushrooms (Tricholoma matsutake Sing.).
Production of volatile compounds by Rhizopus oligosporus during soybean and barley tempeh fermentation.
Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades.
Oviposition in Delia platura (Diptera, Anthomyiidae): the role of volatile and contact cues of bean.
[GC-MS analysis of volatile oil from the ear of Schizonepeta tenifolia Briq].
Identification of components of male-produced pheromone of coffee white stemborer, Xylotrechus quadripes.
Behavioral monitoring of trained insects for chemical detection.
Volatile organic compounds in natural biofilm in polyethylene pipes supplied with lake water and treated water from the distribution network.
1,4-hydroxycarbonyl products of the OH radical initiated reactions of C5-C8 n-alkanes in the presence of NO.
Main compounds responsible for off-odour of strawberries infected by Phytophthora cactorum.
Volatile compounds of Aspergillus strains with different abilities to produce ochratoxin A.
Air-water transfer of MTBE, its degradation products, and alternative fuel oxygenates: the role of temperature.
Volatile organic compound (VOC) analysis and sources of limonene, cyclohexanone and straight chain aldehydes in axenic cultures of Calothrix and Plectonema.
Germination of penicillium paneum Conidia is regulated by 1-octen-3-ol, a volatile self-inhibitor.
Volatiles from whitefly-infested plants elicit a host-locating response in the parasitoid, Encarsia formosa.
Identification of volatile compounds in soybean at various developmental stages using solid phase microextraction.
Field evaluation of potential of alarm pheromone compounds to enhance baits for control of grass-cutting ants (Hymenoptera: Formicidae).
Impact odorants contributing to the fungus type aroma from grape berries contaminated by powdery mildew (Uncinula necator); incidence of enzymatic activities of the yeast Saccharomyces cerevisiae.
Determination of unique microbial volatile organic compounds produced by five Aspergillus species commonly found in problem buildings.
In vivo volatile emissions from peanut plants induced by simultaneous fungal infection and insect damage.
Detection and quantification of ochratoxin A and deoxynivalenol in barley grains by GC-MS and electronic nose.
A common inhibitory binding site for zinc and odorants at the voltage-gated K(+) channel of rat olfactory receptor neurons.
A new passive sampler for regulated workplace ketones.
Regulated workplace ketones and their interference in the PFBHA method for aldehydes.
Volatiles for mycological quality grading of barley grains: determinations using gas chromatography-mass spectrometry and electronic nose.
[MVOC of fungi--use as an indicator for exposure level].
Sensory irritating potency of some microbial volatile organic compounds (MVOCs) and a mixture of five MVOCs.
Fungal volatiles as indicators of food and feeds spoilage.
Odor detection in rats with 3-methylindole-induced reduction of sensory input.
Purification and characterization of two enone reductases from Saccharomyces cerevisiae.
Spatially organized response zones in rat olfactory epithelium.
Volatile organic chemicals of a shore-dwelling cyanobacterial mat community.
Fungal volatiles: Semiochemicals for stored-product beetles (Coleoptera: Cucujidae).
Chemotaxonomic study of undescribed species ofMyrmica ant from Idaho.
Induction of chromosome loss by mixtures of organic solvents including neurotoxins.
Odor volatiles associated with microflora in damp ventilated and non-ventilated bin-stored bulk wheat.
Saw-toothed grain beetleOryzaephilus surinamensis (L.) (Coleoptera: Silvanidae) : Collection, identification, and bioassay of attractive volatiles from beetles and oats.
Fungal volatiles associated with moldy grain in ventilated and non-ventilated bin-stored wheat.
Sensitivity to sunscreens.
The size of mitral cells is altered when rats are exposed to an odor from their day of birth.
Electroantennogram responses of grape borerXylotrechus pyrrhoderus bates (Coleoptera: Cerambycidae) to its male sex pheromone components.
Experimental study on the enhancement of the neurotoxicity of methyl n-butyl ketone by non-neurotoxic aliphatic monoketones.
Volatile constituents of Trichothecium roseum.
Sensitivity to isopropyl alcohol.
Studies on mushroom flavours 2. Flavour compounds in coprinus comatus.
Identification, role and systematic significance of 3-octanone in the carpenter ant, Camponotus schaefferi WHR.
Volatile Flavor Compounds Produced by Molds of Aspergillus, Penicillium, and Fungi imperfecti.
Identification of the predominant volatile compounds produced by Aspergillus flavus.
[Colorimetric determination of 3-octanone using 3, 5-dinitrobenzoic acid].

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
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C17145
HMDB (The Human Metabolome Database):HMDB31295
FooDB:FDB003345
Export Tariff Code:2914.19.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 128.21472167969
Specific gravity @ 25 °C
Pounds per Gallon 6.815 to 6.857
Refractive Index 1.415 to 1.417 @ 20 °C
Boiling Point 167 to 170°C @ 760 mm Hg
Acid Value 3 max KOH/g
Vapor Pressure 1.504 mmHg @ 25 °C
Flash Point TCC Value 46.11 °C TCC
logP (o/w) 2.506 est
Solubility
alcohol Yes
water, 2600 mg/L @ 20 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Herbal
fresh, herbal, lavender, sweet, mushroom, musty, ketonic, moldy, cheesy, fermented, green, vegetable
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity > 4 hour(s) at 100.00 %
Luebke, William tgsc, (1988) At 10.00 % in dipropylene glycol. fresh herbal lavender sweet mushroom
Mosciano, Gerard P&F 21, No. 3, 51, (1996) Musty, mushroom, ketonic, moldy and cheesy fermented with a green, vegetative nuance
Flavor Type: Mushroom
mushroom, earthy, ketonic, cheesy, moldy, fruity
General comment Mushroom, earthy
Mosciano, Gerard P&F 21, No. 3, 51, (1996) At 10.00 ppm. Mushroom, ketonic, cheesy and moldy with a fruity nuance
Very good for a variety of flavor types, including skin notes for peach, fermented notes of mushroom, and also great for pineapple, dairy, and wine. Characteristic blue cheese, fermented
3-OCTANONE adds a great combination of fruity, cheesy and mushroom notes to vegetables, dairy and exotic fruit flavors Nice fruity, cheesy, mushroom and fatty notes

Occurrences

Potential Uses

Applications
Odor purposes Apricot, Banana, Blueberry, Carnation, Chypre, Civet, Fern, Fungus, Herbal, Lavender, Peach, Pineapple
Flavoring purposes Cheese blue cheese
Other purposes Cheese italian cheese
Cosmetic purposes Perfuming agents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable 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.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 5000 mg/kg
Shelanski & Moldovan, 1973a

intraperitoneal-mouse LD50 406 mg/kg
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961.

Dermal Toxicity:
skin-rabbit LD50 > 16 mg/kg
Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961.

Inhalation Toxicity:
Not determined

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
Recommendation for 3-octanone usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 2.80 (μg/capita/day)
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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -11.00000
beverages(nonalcoholic): -3.30000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -10.00000
fruit ices: -10.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -11.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf

Safety and efficacy of saturated and unsaturated aliphatic secondary alcohols, ketones and esters with esters containing secondary alcohols belonging to chemical group 5 when used as flavourings for all animal species
View page or View pdf

EPI System: View
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
EPA Substance Registry Services (TSCA):106-68-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :246728
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2271
WGK Germany:1
octan-3-one
Chemidplus:0000106683
EPA/NOAA CAMEO:hazardous materials
RTECS:106-68-3