isoamyl acetoacetate

Isoamyl acetoacetate is a chemical ester with the molecular formula C₉H₁₆O₃. It appears as a clear, colorless liquid possessing a medium-strength ethereal odor and fruity flavor notes reminiscent of green apple. Known by numerous synonyms including 3-methylbutyl 3-oxobutanoate and acetoacetic acid isoamyl ester, this compound is commonly utilized in the flavor and fragrance industries. According to its PubChem record, isoamyl acetoacetate is classified as an ester derived from acetoacetic acid and isoamyl alcohol. It is sourced synthetically and employed for its distinctive aroma and taste qualities that enhance formulations. The compound’s physicochemical profile supports its use in a variety of solvent systems.

Isoamyl acetoacetate naturally occurs as an ester derivative in some fermentation processes and is structurally related to compounds found in fruit aroma profiles. Its primary applications are as a flavoring and fragrance agent where it imparts sweet and fruity olfactory characteristics. The compound is effective in compositions requiring green apple or crisp fruity notes. Recognized by FEMA (US) under number 3551, it is approved for use in various food and consumer products, subject to concentration limits. Its usage spans baked goods, beverages, and confectionery, where it provides subtle but impactful enhancement without overpowering other ingredients.

This ester exhibits moderate volatility with a boiling point range from 222 to 224 °C at atmospheric pressure and decreased under reduced pressure. Its vapor pressure at 25 °C is low, indicating moderate evaporation rates during formulation. The specific gravity near 0.96 at 25 °C provides useful density data for blending applications. The refractive index range suggests optical clarity consistent with high-purity esters. Isoamyl acetoacetate is soluble in alcohols and oils but has limited water solubility, estimated at approximately 5708 mg/L at 25 °C. The estimated log P value of 1.74 indicates moderate lipophilicity, helpful in predicting its behavior in complex product matrices. Its flash point is about 102 °C (TCC method), supporting safe handling under standard conditions.

(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):	HMDB36396
FooDB:	FDB015275
Export Tariff Code:	2915.39.9000
ChemSpider:	View
FAO:	Isoamyl acetoacetate

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/39 - Wear suitable clothing 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 isoamyl acetoacetate usage levels up to:
	6.0000 % 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: 11
Click here to view publication 11
		average usual ppm	average maximum ppm
baked goods:		-	166.00000
beverages(nonalcoholic):		-	80.50000
beverages(alcoholic):		-	54.00000
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	83.20000
fruit ices:		-	-
gelatins / puddings:		-	81.60000
granulated sugar:		-	-
gravies:		-	-
hard candy:		-	-
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:		-	106.00000
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 :61296

National Institute of Allergy and Infectious Diseases:Data

WGK Germany:1

3-methylbutyl 3-oxobutanoate

Chemidplus:0002308181