EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

isoamyl acetoacetate
isopentyl acetoacetate

Sponsors

Name:3-methylbutyl 3-oxobutanoate
CAS Number: 2308-18-1Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:218-991-5
FDA UNII:4QVH533ZIY
Nikkaji Web:J149.306J
MDL:MFCD00059355
CoE Number:227
XlogP3:1.60 (est)
Molecular Weight:172.22412000
Formula:C9 H16 O3
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:598 isoamyl acetoacetate
FLAVIS Number:09.401 (Old)
DG SANTE Food Flavourings:09.401 isopentyl acetoacetate
FEMA Number:3551 isoamyl acetoacetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: ISOAMYL ACETOACETATE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 98.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:0.95600 to 0.96400 @ 25.00 °C.
Pounds per Gallon - (est).: 7.955 to 8.021
Refractive Index:1.42600 to 1.43000 @ 20.00 °C.
Boiling Point: 89.00 to 91.00 °C. @ 6.00 mm Hg
Boiling Point: 222.00 to 224.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.167000 mm/Hg @ 25.00 °C. (est)
Flash Point: 215.00 °F. TCC ( 101.67 °C. )
logP (o/w): 1.740 (est)
Soluble in:
 alcohol
 oils
 water, 5708 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
amyl acetoacetate
para-anisyl acetoacetate
benzyl acetoacetate
bergamot acetoacetate
butyl acetoacetate
isobutyl acetoacetate
cinnamyl acetoacetate
cyclohexyl acetoacetate
dodecyl acetoacetate
ethyl 2-ethyl acetoacetate
ethyl acetoacetate
geranyl acetoacetate
heptyl acetoacetate
(Z)-3-hexen-1-yl acetoacetate
hexyl acetoacetate
jasmin acetoacetate
laevo-menthyl acetoacetate
methyl acetoacetate
spicy acetoacetate
 
Organoleptic Properties:
Odor Type: ethereal
Odor Strength:medium
Substantivity: > 24 hour(s) at 100.00 %
ethereal sweet winey green fermented
Odor Description:at 100.00 %. ethereal sweet wine green fermented
Flavor Type: fruity
">apple green apple
Taste Description: green apple
Odor and/or flavor descriptions from others (if found).
Bedoukian Research
ISOAMYL ACETOACETATE ≥98.0% (sum of isomers), Kosher
Odor Description:sweet, ethereal, fruity, ripe banana
Can be used for a pleasant,sweet, fruity topnote in fragrances for shampoos, body lotions, etc.
Taste Description:fruity
For a subtle, fruity note in banana, pear or mango compositions
 
Cosmetic Information:
None found
 
Suppliers:
Bedoukian Research
ISOAMYL ACETOACETATE
≥98.0% (sum of isomers), Kosher
Odor: sweet, ethereal, fruity, ripe banana
Use: Can be used for a pleasant,sweet, fruity topnote in fragrances for shampoos, body lotions, etc.
Flavor: fruity
For a subtle, fruity note in banana, pear or mango compositions
BOC Sciences
For experimental / research use only.
isoAMYL ACETOACETATE 98.0% (sum of isomers)
Inoue Perfumery
isoAMYL ACETOACETATE
Penta International
isoAMYL ACETOACETATE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
isoAmyl Acetoacetate
Synerzine
isoAmyl Acetoacetate
TCI AMERICA
For experimental / research use only.
isoAmyl Acetoacetate >97.0%(GC)
 
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
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
 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
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
 
References:
 3-methylbutyl 3-oxobutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2308-18-1
Pubchem (cid):61296
Pubchem (sid):135017440
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS):View
HMDB (The Human Metabolome Database):HMDB36396
FooDB:FDB015275
Export Tariff Code:2915.39.9000
ChemSpider:View
FAO:Isoamyl acetoacetate
 
Potential Blenders and core components note
For Odor
balsamic
opoponax oil (balsamodendron kafal)
FL/FR
opoponax resinoid (balsamodendron kafal)
FR
terpinyl cinnamate
FL/FR
caramellic
diethyl malate
FL/FR
earthy
amyl octanoate
FL/FR
methyl 3-hexenoate
FL/FR
ethereal
butyl acetate
FL/FR
iso
butyl alcohol
FL/FR
cyclohexyl formate
FL/FR
iso
propyl acetate
FL/FR
fatty
butyl undecylenate
FL/FR
methyl (E)-2-hexenoate
FL/FR
fermented
methyl decanoate
FL/FR
3-
methyl-1-pentanol
FL/FR
2-
pentanol
FL/FR
floral
dimethyl anthranilate
FL/FR
geranyl acetate
FL/FR
linalyl butyrate
FL/FR
phenethyl hexanoate
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
fruity
acetoin acetate
FL/FR
allyl isovalerate
FL/FR
allyl salicylate
FR
amyl acetate
FL/FR
iso
amyl acetate
FL/FR
amyl butyrate
FL/FR
amyl heptanoate
FL/FR
iso
amyl hexanoate
FL/FR
iso
amyl isobutyrate
FL/FR
amyl isobutyrate
FL/FR
iso
amyl propionate
FL/FR
iso
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
butyl hexanoate
FL/FR
iso
butyl isovalerate
FL/FR
cyclohexyl acetate
FL/FR
cyclohexyl isovalerate
FL/FR
cyclohexyl propionate
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl sebacate
FL/FR
ethyl 2-ethyl acetoacetate
FL/FR
ethyl 3,5,5-trimethyl hexanoate
FR
2-
ethyl butyl acetate
FL/FR
ethyl heptanoate
FL/FR
ethyl hexanoate
FL/FR
farnesyl acetone
FL/FR
furfuryl acetate
FL/FR
geranyl acetoacetate
FL/FR
(E)-3-
hexen-1-yl acetate
FL/FR
methyl 2-methyl valerate
FL/FR
methyl 4-methyl valerate
FL/FR
methyl butyrate
FL/FR
methyl nonanoate
FL/FR
methyl propionate
FL/FR
2-
pentanone
FL/FR
prenyl acetate
FL/FR
propyl heptanoate
FL/FR
iso
propyl octanoate
FL/FR
iso
propyl propionate
FL/FR
sorbyl butyrate
FL/FR
(E,E)-
sorbyl butyrate
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
green
cognac oil
FL/FR
heptanal (aldehyde C-7)
FL/FR
(Z)-3-
hepten-1-yl acetate
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
(E)-2-
hexenal
FL/FR
3-
hexenyl acetate
FL/FR
hexyl isobutyrate
FL/FR
hexyl phenyl acetate
FL/FR
(Z)-5-
octen-1-yl propionate
FL/FR
herbal
acetyl tributyl citrate
FL/FR
iso
amyl tiglate
FL/FR
clary sage concrete
FL/FR
white
cognac oil
FL/FR
ethyl chrysanthemate
FR
phenethyl senecioate
FL/FR
honey
methyl hydrocinnamate
FL/FR
roasted
2-
methyl-1-butanol
FL/FR
waxy
allyl nonanoate
FL/FR
iso
amyl laurate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
winey
butyl angelate
FL/FR
2-
hexanol
FL/FR
For Flavor
No flavor group found for these
acetyl tributyl citrate
FL/FR
amyl isobutyrate
FL/FR
amyl octanoate
FL/FR
iso
amyl tiglate
FL/FR
2-
amyl-5 or 6-keto-1,4-dioxane
FL
butyl angelate
FL/FR
iso
butyraldehyde propylene glycol acetal
FL
diethyl laevo-tartrate
FL/FR
diethyl malate
FL/FR
diethyl maleate
FL
ethyl aconitate
FL
farnesyl acetone
FL/FR
geranyl acetoacetate
FL/FR
(Z)-3-
hepten-1-yl acetate
FL/FR
2-
hexanol
FL/FR
3-
hexenyl acetate
FL/FR
methyl (E)-2-hexenoate
FL/FR
methyl hydrocinnamate
FL/FR
2-
methyl-1-butanol
FL/FR
phenethyl senecioate
FL/FR
(E,E)-
sorbyl butyrate
FL/FR
sorbyl propionate
FL
balsamic
balsamic
opoponax oil (balsamodendron kafal)
FL/FR
estery
furfuryl acetate
FL/FR
ethereal
butyl acetate
FL/FR
iso
butyl alcohol
FL/FR
iso
propyl acetate
FL/FR
fatty
iso
amyl laurate
FL/FR
methyl decanoate
FL/FR
floral
linalyl butyrate
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
fruity
acetoin acetate
FL/FR
allyl isovalerate
FL/FR
amyl acetate
FL/FR
iso
amyl acetate
FL/FR
amyl butyrate
FL/FR
amyl heptanoate
FL/FR
iso
amyl hexanoate
FL/FR
iso
amyl isobutyrate
FL/FR
iso
amyl propionate
FL/FR
iso
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
butyl hexanoate
FL/FR
cyclohexyl isovalerate
FL/FR
cyclohexyl propionate
FL/FR
diethyl sebacate
FL/FR
dimethyl anthranilate
FL/FR
ethyl 2-ethyl acetoacetate
FL/FR
2-
ethyl butyl acetate
FL/FR
ethyl heptanoate
FL/FR
ethyl hexanoate
FL/FR
furfuryl propionate
FL
(E)-3-
hexen-1-yl acetate
FL/FR
hexyl phenyl acetate
FL/FR
methyl 2-methyl valerate
FL/FR
methyl 3-hexenoate
FL/FR
methyl 4-methyl valerate
FL/FR
methyl propionate
FL/FR
2-
pentanone
FL/FR
prenyl acetate
FL/FR
iso
propyl octanoate
FL/FR
iso
propyl propionate
FL/FR
sorbyl butyrate
FL/FR
terpinyl cinnamate
FL/FR
fusel
white
cognac oil
FL/FR
green
cognac oil
FL/FR
methyl butyrate
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
iso
butyl isovalerate
FL/FR
cyclohexyl formate
FL/FR
geranyl acetate
FL/FR
heptanal (aldehyde C-7)
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
(E)-2-
hexenal
FL/FR
hexyl isobutyrate
FL/FR
(Z)-5-
octen-1-yl propionate
FL/FR
herbal
clary sage concrete
FL/FR
musty
2-
pentanol
FL/FR
solvent
cyclohexyl acetate
FL/FR
waxy
allyl nonanoate
FL/FR
butyl undecylenate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
phenethyl hexanoate
FL/FR
propyl heptanoate
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
methyl nonanoate
FL/FR
 
Potential Uses:
FRapple
FRgreen
FRherbal
FLsweet
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 acetoacetic acid isoamyl ester
 acetoacetic acid, isopentyl ester
isoamyl 3-ketobutyrate
isoamyl 3-oxobutanoate
isoamyl acetylacetate
isoamyl 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
isopentyl 3-oxobutanoate
isopentyl acetoacetate
isopentyl beta-ketobutyrate
 
 
Notes:
Flavouring ingredient
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