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isobutyl acetoacetate

Chemical Structure

General Material Information

Preferred name isobutyl acetoacetate
Trivial Name Isobutyl acetoacetate
Short Description isobutyl 3-ketobutyrate
Formula C8 H14 O3
CAS Number 7779-75-1
FEMA Number 2177
Flavis Number 9.404
ECHA Number 231-937-5
FDA UNII 5HI9DAL68Z
Nikkaji Number J133.554E
Beilstein Number 1761405
MDL MFCD00059349
COE Number 242
NMR Predictor External link
JECFA Food Flavoring 597 isobutyl acetoacetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 7779-75-1 ; ISOBUTYL ACETOACETATE
Synonyms
  • acetoacetic acid isobutyl ester
  • 3-oxo- butanoic acid 2-methyl propyl ester
  • iso butyl 3-ketobutanoate
  • iso butyl 3-ketobutyrate
  • iso butyl 3-oxobutanoate
  • 2-methyl propyl 3-oxobutanoate
  • 2-methyl-1-propyl acetoacetate
  • 2-methylpropyl 3-oxobutanoate
  • 2-methylpropyl 3-oxobutanoate
  • Butanoic acid, 3-oxo-, 2-methylpropyl ester
  • Acetoacetic acid, isobutyl ester
  • Isobutyl 3-oxobutanoate

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

Google Scholar Start search
Google Books Start search
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Perfumer & Flavorists Start search
EU Patents Start search
PubMeb Start search
NCBI Start search

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):HMDB36395
FooDB:FDB015274
Export Tariff Code:2915.39.9050
ChemSpider:View
FAO:Isobutyl acetoacetate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 158.19717407227
Specific gravity @ 20 °C
Pounds per Gallon 8.122 to 8.156
Refractive Index 1.423 to 1.426 @ 20 °C
Vapor Pressure 0.342 mmHg @ 25 °C
Flash Point TCC Value 78.33 °C TCC
logP (o/w) 1.23 est
Solubility
alcohol Yes
oils Yes
water, 1.742e+004 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
sweet, winey, brandy, fruity
General comment At 10.00 % in dipropylene glycol. sweet wine brandy fruity
Flavor Type: Fruity
sweet, fruity
General comment Sweet fruity

Potential Uses

Applications
Odor purposes Fruit, Wine
Flavoring purposes Brandy

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:
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 isobutyl acetoacetate usage levels up to:
3.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): ND (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: -25.00000
beverages(nonalcoholic): -4.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.00000
fruit ices: -7.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -25.00000
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):7779-75-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :522677
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2-methylpropyl 3-oxobutanoate
Chemidplus:0007779751