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ethyl 3-oxohexanoate

Chemical Structure

General Material Information

Preferred name ethyl 3-oxohexanoate
Trivial Name Ethyl 3-oxohexanoate
Short Description hexanoic acid, 3-oxo-, ethyl ester
Formula C8 H14 O3
CAS Number 3249-68-1
FEMA Number 3683
Flavis Number 9.542
ECHA Number 221-835-9
FDA UNII 8Q1AHG710E
Nikkaji Number J100.919B
Beilstein Number 0507689
MDL MFCD00009401
NMR Predictor External link
JECFA Food Flavoring 602 ethyl 3-oxohexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 3249-68-1 ; ETHYL 3-OXOHEXANOATE
Synonyms
  • butyrylacetic acid ethyl ester
  • ethyl 3-oxocaproate
  • ethyl a-butyrylacetate
  • ethyl alpha-butyryl acetate
  • ethyl beta-ketohexanoate
  • ethyl butanoylacetate
  • ethyl butyroacetate
  • ethyl butyryl acetate
  • ethyl butyrylacetate
  • ethyl-3-oxohexanoate
  • green butyroacetate
  • 3-keto-n- hexanoic acid ethyl ester
  • 3-oxo- hexanoic acid ethyl ester
  • hexanoic acid, 3-oxo-, ethyl ester
  • Caproic acid, β-oxo-, ethyl ester
  • Ethyl α-butyrylacetate
  • 3-Oxohexanoic acid ethyl ester
  • Ethyl butyroylacetate
  • Ethyl 3-ketohexanoate
  • NSC 42868
  • Ethyl 3-propyl-3-oxopropanoate

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

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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
KEGG (GenomeNet):C02975
HMDB (The Human Metabolome Database):HMDB31307
FooDB:FDB003363
Export Tariff Code:2918.30.9000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Ethyl 3-oxohexanoate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 158.19717407227
Specific gravity @ 25 °C
Pounds per Gallon 8.105 to 8.155
Refractive Index 1.417 to 1.427 @ 20 °C
Vapor Pressure 0.243 mmHg @ 25 °C
Flash Point TCC Value 78.33 °C TCC
logP (o/w) 1.386 est
Solubility
alcohol Yes
fats Yes
water, slightly Yes
water, 1.508e+004 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Green
sweet, green, sweaty, fruity, berry
General comment At 100.00 %. sweet green sweaty fruity berry
Mosciano, Gerard P&F 15, No. 1, 19, (1990) Sweet, green, sweaty with fruity notes
Flavor Type: Fruity
fruity, pineapple, green, sweet, licorice, vanilla
Mosciano, Gerard P&F 15, No. 1, 19, (1990) At 50.00 ppm. Fruity, pineapple, green with sweet licorice and vanilla notes

Occurrences

Potential Uses

Applications
Flavoring purposes Apple green apple, Cake, Fruit punch, Orange, Pineapple

Safety Information

Safety information

Preferred SDS: View
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 > 300 mg/kg
United States Patent Document. Vol. #5217973

oral-mouse LD50 8000 mg/kg
(Pellmont, 1973a)

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for ethyl 3-oxohexanoate usage levels up to:
not for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (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: 13
Click here to view publication 13
average usual ppmaverage maximum ppm
baked goods: -5.00000
beverages(nonalcoholic): -1.50000
beverages(alcoholic): -3.00000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: -3.00000
egg products: --
fats / oils: -2.50000
fish products: --
frozen dairy: --
fruit ices: -2.50000
gelatins / puddings: -3.00000
granulated sugar: --
gravies: --
hard candy: -7.50000
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) on a request from the Commission related to - Flavouring Group Evaluation 10: Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :238498
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
ethyl 3-oxohexanoate
Chemidplus:0003249681
RTECS:MO8420500 for cas# 3249-68-1