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

isobutyl acetoacetate
isobutyl 3-ketobutyrate

Sponsors

Name:2-methylpropyl 3-oxobutanoate
CAS Number: 7779-75-1Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:231-937-5
FDA UNII:5HI9DAL68Z
Nikkaji Web:J133.554E
Beilstein Number:1761405
MDL:MFCD00059349
CoE Number:242
XlogP3:1.20 (est)
Molecular Weight:158.19718000
Formula:C8 H14 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:597 isobutyl acetoacetate
FLAVIS Number:09.404 (Old)
DG SANTE Food Flavourings:09.404 isobutyl acetoacetate
FEMA Number:2177 isobutyl acetoacetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: ISOBUTYL 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 to pale yellow clear liquid (est)
Assay: 98.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.97500 to 0.97900 @ 20.00 °C.
Pounds per Gallon - (est).: 8.122 to 8.156
Refractive Index:1.42300 to 1.42600 @ 20.00 °C.
Boiling Point: 196.00 °C. @ 760.00 mm Hg
Boiling Point: 84.50 °C. @ 11.00 mm Hg
Vapor Pressure:0.342000 mm/Hg @ 25.00 °C. (est)
Flash Point: 173.00 °F. TCC ( 78.33 °C. )
logP (o/w): 1.230 (est)
Soluble in:
 alcohol
 oils
 water, 1.742e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
amyl acetoacetate
isoamyl acetoacetate
para-anisyl acetoacetate
benzyl acetoacetate
bergamot acetoacetate
butyl 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: fruity
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
sweet winey brandy fruity
Odor Description:at 10.00 % in dipropylene glycol. sweet wine brandy fruity
Flavor Type: fruity
">sweet fruity
Taste Description: sweet fruity
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
isoButyl Acetoacetate
Penta International
ISOBUTYL ACETOACETATE
Santa Cruz Biotechnology
For experimental / research use only.
isoButyl Acetoacetate
Sigma-Aldrich: Aldrich
For experimental / research use only.
Isobutyl acetoacetate
Synerzine
isoButyl Acetoacetate
TCI AMERICA
For experimental / research use only.
isobutyl acetoacetate >98.0%(GC)
 
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
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
 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
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
 
References:
 2-methylpropyl 3-oxobutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:7779-75-1
Pubchem (cid):522677
Pubchem (sid):135262960
Pherobase:View
 
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):HMDB36395
FooDB:FDB015274
Export Tariff Code:2915.39.9050
ChemSpider:View
FAO:Isobutyl acetoacetate
 
Potential Blenders and core components note
For Odor
anisic
ethyl para-anisate
FL/FR
balsamic
terpinyl cinnamate
FL/FR
caramellic
diethyl malate
FL/FR
maple furanone
FL/FR
shoyu furanone
FL/FR
chemical
iso
butyl formate
FL/FR
propyl propionate
FL/FR
citrus
2-
ethyl-1-hexanol
FL/FR
bitter
orange peel oil brazil
FL/FR
earthy
amyl octanoate
FL/FR
octyl phenyl acetate
FL/FR
ethereal
iso
amyl acetoacetate
FL/FR
iso
butyl alcohol
FL/FR
decyl propionate
FL/FR
ethyl acetate
FL/FR
ethyl formate
FL/FR
iso
propyl formate
FL/FR
fatty
butyl undecylenate
FL/FR
fermented
iso
butyl decanoate
FL/FR
hexanal diethyl acetal
FL/FR
methyl decanoate
FL/FR
3-
methyl-1-pentanol
FL/FR
floral
acetophenone
FL/FR
benzyl isobutyrate
FL/FR
citronellyl anthranilate
FL/FR
dihydrolinalool
FL/FR
dimethyl anthranilate
FL/FR
3,6-
dimethyl-3-octanol
FL/FR
ethyl linalool
FR
ethyl linalyl acetal
FR
ethyl linalyl acetate
FR
ethyl linalyl ether
FL/FR
hexyl nonanoate
FL/FR
laevo-
linalool
FL/FR
linalool
FL/FR
dextro-
linalool
FL/FR
linalool oxide
FL/FR
linalyl anthranilate
FL/FR
methyl citronellate
FL/FR
rose oil (rosa damascena) russia
FL/FR
rose oil (rosa damascena) turkey
FL/FR
terpinyl valerate
FL/FR
tetrahydrolinalool
FL/FR
fruity
butyl acetoacetate
FL/FR
butyl anthranilate
FL/FR
butyl formate
FL/FR
butyl hexanoate
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl sebacate
FL/FR
ethyl 3-(2-furyl) propanoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl 3,5,5-trimethyl hexanoate
FR
ethyl benzoyl acetate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
ethyl isovalerate
FL/FR
ethyl lactate
FL/FR
ethyl propionate
FL/FR
(E,E)-
ethyl sorbate
FL/FR
farnesyl acetone
FL/FR
fig crotonate
FR
geranyl acetoacetate
FL/FR
4-
heptanone
FL/FR
2-
hexen-1-ol
FL/FR
linalyl isobutyrate
FL/FR
menthyl isovalerate
FL/FR
methyl anthranilate
FL/FR
methyl heptanoate
FL/FR
methyl nonanoate
FL/FR
2-
pentanone
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl butyrate
FL/FR
propyl heptanoate
FL/FR
propyl hexanoate
FL/FR
iso
propyl octanoate
FL/FR
sorbyl butyrate
FL/FR
strawberry glycidate 2
FL/FR
tropical ionone
FL/FR
vanilla carboxylate
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
green
cognac oil
FL/FR
(Z)-3-
hexen-1-yl butyrate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
hexyl isobutyrate
FL/FR
hexyl phenyl acetate
FL/FR
(E)-2-
octen-1-ol
FL/FR
2-
octen-1-ol
FL/FR
herbal
iso
amyl tiglate
FL/FR
anthemis nobilis flower oil roman
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
soapy
ethyl undecanoate
FL/FR
spicy
(E)-
propyl 2-furan acrylate
FL/FR
waxy
allyl nonanoate
FL/FR
iso
amyl laurate
FL/FR
ethyl decanoate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
winey
butyl angelate
FL/FR
heptyl decanoate
FL/FR
2-
hexanol
FL/FR
For Flavor
No flavor group found for these
acetaldehyde butyl ethyl acetal
FL
amyl octanoate
FL/FR
iso
amyl tiglate
FL/FR
2-
amyl-5 or 6-keto-1,4-dioxane
FL
butyl acetoacetate
FL/FR
butyl angelate
FL/FR
iso
butyl decanoate
FL/FR
butyl formate
FL/FR
iso
butyraldehyde propylene glycol acetal
FL
decyl propionate
FL/FR
diethyl laevo-tartrate
FL/FR
diethyl malate
FL/FR
ethyl aconitate
FL
ethyl linalyl ether
FL/FR
farnesyl acetone
FL/FR
geranyl acetoacetate
FL/FR
heptyl decanoate
FL/FR
hexanal diethyl acetal
FL/FR
2-
hexanol
FL/FR
hexyl nonanoate
FL/FR
dextro-
linalool
FL/FR
methyl hydrocinnamate
FL/FR
2-
methyl-1-butanol
FL/FR
octyl phenyl acetate
FL/FR
phenethyl senecioate
FL/FR
sorbyl propionate
FL
strawberry furanone ethyl ether
FL
acidic
acidic
(E)-2-
hexenoic acid
FL
anise
ethyl para-anisate
FL/FR
caramellic
maple furanone
FL/FR
shoyu furanone
FL/FR
citrus
linalool
FL/FR
laevo-
linalool
FL/FR
ethereal
iso
butyl alcohol
FL/FR
ethyl acetate
FL/FR
ethyl formate
FL/FR
fatty
iso
amyl laurate
FL/FR
2-
ethyl-1-hexanol
FL/FR
methyl decanoate
FL/FR
(E)-2-
octen-1-ol
FL/FR
2-
octen-1-ol
FL/FR
floral
dihydrolinalool
FL/FR
linalyl anthranilate
FL/FR
linalyl isobutyrate
FL/FR
methyl citronellate
FL/FR
rose oil (rosa damascena) russia
FL/FR
rose oil (rosa damascena) turkey
FL/FR
tetrahydrolinalool
FL/FR
tropical ionone
FL/FR
fruity
iso
amyl acetoacetate
FL/FR
benzyl isobutyrate
FL/FR
butyl anthranilate
FL/FR
butyl hexanoate
FL/FR
citronellyl anthranilate
FL/FR
diethyl sebacate
FL/FR
dimethyl anthranilate
FL/FR
ethyl 3-(2-furyl) propanoate
FL/FR
ethyl 3-hydroxyhexanoate
FL/FR
ethyl benzoyl acetate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
ethyl isovalerate
FL/FR
ethyl lactate
FL/FR
ethyl propionate
FL/FR
(E,E)-
ethyl sorbate
FL/FR
2-
furyl pentyl ketone
FL
4-
heptanone
FL/FR
2-
hexen-1-ol
FL/FR
hexyl phenyl acetate
FL/FR
menthyl isovalerate
FL/FR
methyl anthranilate
FL/FR
methyl heptanoate
FL/FR
(E,E)-
methyl sorbate
FL
bitter
orange peel oil brazil
FL/FR
2-
pentanone
FL/FR
(E)-
propyl 2-furan acrylate
FL/FR
iso
propyl 2-methyl butyrate
FL/FR
propyl butyrate
FL/FR
iso
propyl formate
FL/FR
propyl hexanoate
FL/FR
iso
propyl octanoate
FL/FR
sorbyl butyrate
FL/FR
strawberry glycidate 2
FL/FR
terpinyl cinnamate
FL/FR
terpinyl valerate
FL/FR
vanilla carboxylate
FL/FR
fusel
white
cognac oil
FL/FR
green
cognac oil
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
(E)-2-
heptenal
FL
(Z)-3-
hexen-1-yl butyrate
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
hexyl isobutyrate
FL/FR
linalool oxide
FL/FR
4-
methyl-2-pentenal
FL
herbal
anthemis nobilis flower oil roman
FL/FR
clary sage concrete
FL/FR
3,6-
dimethyl-3-octanol
FL/FR
musty
propionaldehyde
FL
powdery
acetophenone
FL/FR
rummy
iso
butyl formate
FL/FR
sulfurous
S-
ethyl thioacetate
FL
tropical
propyl propionate
FL/FR
waxy
allyl nonanoate
FL/FR
butyl undecylenate
FL/FR
ethyl decanoate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
ethyl undecanoate
FL/FR
propyl heptanoate
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
methyl nonanoate
FL/FR
 
Potential Uses:
FLbrandy
FRfruit
FRwine
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 acetoacetic acid isobutyl ester
3-oxo-butanoic acid 2-methyl propyl ester
isobutyl 3-ketobutanoate
isobutyl 3-ketobutyrate
isobutyl 3-oxobutanoate
2-methyl propyl 3-oxobutanoate
2-methyl-1-propyl acetoacetate
2-methylpropyl 3-oxobutanoate
 
 
Notes:
Flavouring ingredient
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