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isoamyl acetoacetate

Chemical Structure

General Material Information

Preferred name isoamyl acetoacetate
Trivial Name 3-Methylbutyl 3-oxobutanoate
Short Description isopentyl acetoacetate
Formula C9 H16 O3
CAS Number 2308-18-1
FEMA Number 3551
Flavis Number 9.401
ECHA Number 218-991-5
FDA UNII 4QVH533ZIY
Nikkaji Number J149.306J
MDL MFCD00059355
COE Number 227
NMR Predictor External link
JECFA Food Flavoring 598 isoamyl acetoacetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 2308-18-1 ; ISOAMYL ACETOACETATE
Synonyms
  • acetoacetic acid isoamyl ester
  • acetoacetic acid, isopentyl ester
  • iso amyl 3-ketobutyrate
  • iso amyl 3-oxobutanoate
  • iso amyl acetylacetate
  • iso amyl beta-ketobutyrate
  • butanoic acid, 3-oxo-, 3-methylbutyl ester
  • 3-methyl butyl 3-oxobutanoate
  • 3-methyl butyl acetoacetate
  • 3-methyl butyl beta-ketobutyrate
  • 3-methylbutyl 3-oxobutanoate
  • 3-methylbutyl 3-oxobutyrate
  • 3-methylbutyl acetoacetate
  • 3-methylbutyl beta-ketobutyrate
  • iso pentyl 3-oxobutanoate
  • iso pentyl acetoacetate
  • iso pentyl beta-ketobutyrate
  • Isopentyl alcohol, acetoacetate
  • 3-Methylbutyl 3-oxobutanoate
  • Isopentyl acetoacetate
  • Isoamyl acetylacetate
  • Isoamyl 3-oxo-butanoate
  • 3-Methyl-1-butyl 3-oxobutanoate

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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 172.22412109375
Specific gravity @ 25 °C
Pounds per Gallon 7.955 to 8.021
Refractive Index 1.426 to 1.43 @ 20 °C
Boiling Point 89 to 91°C @ 6 mm Hg
Boiling Point 222 to 224°C @ 760 mm Hg
Vapor Pressure 0.167 mmHg @ 25 °C
Flash Point TCC Value 101.67 °C TCC
logP (o/w) 1.74 est
Solubility
alcohol Yes
oils Yes
water, 5708 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Ethereal
ethereal, sweet, winey, green, fermented
Odor strength medium
Substantivity > 24 hour(s) at 100.00 %
General comment At 100.00 %. ethereal sweet wine green fermented
Flavor Type: Fruity
apple green apple
General comment Green apple
For a subtle, fruity note in banana, pear or mango compositions Fruity

Potential Uses

Applications
Odor purposes Apple, Green, Herbal
Flavoring purposes Sweet

Safety Information

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 ppmaverage 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