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3-octen-2-one

Chemical Structure

General Material Information

Preferred name 3-octen-2-one
Trivial Name 3-Octen-2-one
Short Description 1-hexenyl methyl ketone
Formula C8 H14 O
CAS Number 1669-44-9
FEMA Number 3416
Flavis Number 7.107
ECHA Number 216-793-3
FDA UNII M26AH283XV
MDL MFCD00015565
COE Number 11170
xLogP3-AA 2.30 (est)
NMR Predictor External link
JECFA Food Flavoring 1128 3-octen-2-one
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 1669-44-9 ; 3-OCTEN-2-ONE
Synonyms
  • 1-hexen-1-yl methyl ketone
  • 1-hexenyl methyl ketone
  • methyl hexenyl ketone
  • oct-3-en-2-one
  • 3-octen-2-one, no antioxidant
  • 1-Hexenyl methyl ketone

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

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Literature & References

oct-3-en-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:1669-44-9
Pubchem (cid):15475
Pubchem (sid):134980872
Flavornet:1669-44-9
Pherobase:View
Publications by PubMed
Influence of storage on volatile profiles in roasted almonds (Prunus dulcis).
Volatile fingerprint of Brazilian defective coffee seeds: corroboration of potential marker compounds and identification of new low quality indicators.
Headspace volatile components of Canadian grown low-tannin faba bean (Vicia faba L.) genotypes.
Toxicity and metabolism of exogenous α,β-unsaturated carbonyls in potato (Solanum tuberosum L.) tubers.
Formation of aldehyde and ketone compounds during production and storage of milk powder.
Differences in the volatile compositions of ginseng species (Panax sp.).
Influence of the salting time on volatile compounds during the manufacture of dry-cured pork shoulder "lacón".
Lactic fermentation to improve the aroma of protein extracts of sweet lupin (Lupinus angustifolius).
Analysis of human male armpit sweat after fenugreek ingestion: Characterisation of odour active compounds by gas chromatography coupled to mass spectrometry and olfactometry.
Concise entry to both enantiomers of 8-oxabicyclo[3.2.1]oct-3-en-2-one based on novel oxidative etherification: formal synthesis of (+)-sundiversifolide.
Diastereoselective construction of 7-methylenebicyclo[3.2.1]oct-3-en-2-one derivatives by palladium-catalyzed cyclization of propargylic acetates with 2-oxocyclohex-3-enecarboxylates.
Volatile analysis of ground almonds contaminated with naturally occurring fungi.
Scope and limitations of the photooxidations of 2-(α-hydroxyalkyl)furans: synthesis of 2-hydroxy-exo-brevicomin.
Catalytic asymmetric synthesis of the endo-6-aryl-8-oxabicyclo[3.2.1]oct-3-en-2-one natural product from Ligusticum chuanxing via 1,3-dipolar cycloaddition of a formyl-derived carbonyl ylide using Rh2(S-TCPTTL)4.
Recombination of diterpenoid structure units: synthesis of antitumor amides bearing functionalized bicyclo[3.2.1]octane ring.
Flavor variability and flavor stability of U.S.-produced whole milk powder.
Identification of hydroxycinnamic acid-maillard reaction products in low-moisture baking model systems.
Organometallic enantiomeric scaffolding. A molybdenum-mediated intramolecular nucleophilic ketalization-demetalation cascade. Total synthesis of (+)-(1R,2S,5S,7R)-2-hydroxy-exo-brevicomin.
Two new lactones and one new aryl-8-oxa-bicyclo[3,2,1]oct-3-en-2-one from Descurainia sophia.

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
HMDB (The Human Metabolome Database):HMDB33547
FooDB:FDB011611
Export Tariff Code:2914.19.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 126.19877624512
Specific gravity @ 25 °C
Pounds per Gallon 6.94 to 6.981
Refractive Index 1.445 to 1.449 @ 20 °C
Acid Value 2 max KOH/g
Vapor Pressure 0.897 mmHg @ 25 °C
Vapor Density 1
Flash Point TCC Value 54.44 °C TCC
logP (o/w) 2.179 est
Solubility
alcohol Yes
water, 1045 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Earthy
earthy, spicy, herbal, sweet, mushroom, hay, blueberry, oily, ketonic
Odor strength high , recommend smelling in a 1.00 % solution or less
Substantivity > 4 hour(s) at 100.00 %
Luebke, William tgsc, (1997) At 1.00 % in dipropylene glycol. earthy spicy herbal sweet mushroom hay blueberry
Mosciano, Gerard P&F 16, No. 2, 49, (1991) Earthy, oily, ketonic, sweet, with hay and mushroom nuances
Flavor Type: Creamy
creamy, earthy, oily, mushroom
Mosciano, Gerard P&F 16, No. 2, 49, (1991) At 5.00 ppm. Creamy, earthy, oily with mushroom nuances
Can be used for a variety of flavors, especially fermented notes for blue cheese, oily notes for sweet nuts such as hazelnut, brazil nut, and coconut. Sweet, nutty, blue cheese, fermented

Occurrences

Potential Uses

Applications
Odor purposes Banana, Blueberry, Butter, Cream, Earth, Fungus, Strawberry
Flavoring purposes Nut, Potato

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 38 - Irritating to skin.
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.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
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-octen-2-one usage levels up to:
0.5000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.63 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 1.00 (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: 7
Click here to view publication 7
average usual ppmaverage maximum ppm
baked goods: -2.00000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -0.50000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.00000
fruit ices: -1.00000
gelatins / puddings: -2.00000
granulated sugar: --
gravies: --
hard candy: -2.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: -0.50000
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):

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 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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):1669-44-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :15475
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1224
WGK Germany:3
oct-3-en-2-one
Chemidplus:0001669449