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butyl acetoacetate

Chemical Structure

General Material Information

Preferred name butyl acetoacetate
Trivial Name Butyl acetoacetate
Short Description butyl 3-oxobutyrate
Formula C8 H14 O3
CAS Number 591-60-6
FEMA Number 2176
Flavis Number 9.403
ECHA Number 209-722-2
FDA UNII 2W08J7H74O
Nikkaji Number J74.804H
Beilstein Number 1761408
MDL MFCD00059252
COE Number 241
NMR Predictor External link
JECFA Food Flavoring 596 butyl acetoacetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 591-60-6 ; BUTYL ACETOACETATE
Synonyms
  • acetoacetic acid butyl ester
  • 3-oxo- butanoic acid butyl ester
  • butanoic acid, 3-oxo-, butyl ester
  • butyl 3-ketobutanoate
  • butyl 3-ketobutyrate
  • butyl 3-oxobutanoate
  • butyl 3-oxobutyrate
  • N- butyl acetoacetate
  • Acetoacetic acid, butyl ester
  • n-Butyl acetoacetate
  • 3-Oxobutanoic acid butyl ester
  • NSC 97211

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
HMDB (The Human Metabolome Database):HMDB40447
FooDB:FDB020199
Export Tariff Code:2915.39.9050
ChemSpider:View
FAO:Butyl acetoacetate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 158.19717407227
Specific gravity @ 20 °C
Pounds per Gallon 8.172 to 8.206
Refractive Index 1.425 to 1.429 @ 20 °C
Boiling Point 100 to 103°C @ 16 mm Hg
Vapor Pressure 0.243 mmHg @ 25 °C
Flash Point TCC Value 79.44 °C TCC
logP (o/w) 1.386 est
Solubility
alcohol Yes
oils Yes
water, 1.508e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, brandy, fermented
General comment At 10.00 % in dipropylene glycol. sweet fruity brandy fermented

Potential Uses

Applications
Odor purposes Banana, Cherry, Floral, Fruit, Jasmin, Wine
Flavoring purposes Fruit tropical fruit, Yeast
Other purposes Blossom, Blossom tropical blossom

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:
gavage-rat LD50 [sex: F] 11260 mg/kg
(Smyth et al., 1954)

oral-rat LD50 11260 mg/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

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 butyl acetoacetate usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 63.00 (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: -26.00000
beverages(nonalcoholic): -4.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.30000
fruit ices: -7.30000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -26.00000
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) 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 Substance Registry Services (TSCA):591-60-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11576
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
butyl 3-oxobutanoate
Chemidplus:0000591606