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

butyl acetoacetate
butyl 3-oxobutyrate

Supplier Sponsors

Name:butyl 3-oxobutanoate
CAS Number: 591-60-6Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:209-722-2
FDA UNII:2W08J7H74O
Nikkaji Web:J74.804H
Beilstein Number:1761408
MDL:MFCD00059252
CoE Number:241
XlogP3:1.10 (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:596 butyl acetoacetate
FLAVIS Number:09.403 (Old)
DG SANTE Food Flavourings:09.403 butyl acetoacetate
FEMA Number:2176 butyl acetoacetate
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: BUTYL 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: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.98100 to 0.98500 @ 20.00 °C.
Pounds per Gallon - (est).: 8.172 to 8.206
Refractive Index:1.42500 to 1.42900 @ 20.00 °C.
Melting Point: -35.60 °C. @ 760.00 mm Hg
Boiling Point: 100.00 to 103.00 °C. @ 16.00 mm Hg
Boiling Point: 205.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.243000 mm/Hg @ 25.00 °C. (est)
Flash Point: 175.00 °F. TCC ( 79.44 °C. )
logP (o/w): 1.386 (est)
Soluble in:
 alcohol
 oils
 water, 1.508e+004 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
amyl acetoacetate
isoamyl acetoacetate
para-anisyl acetoacetate
benzyl acetoacetate
bergamot 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: fruity
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
sweet fruity brandy fermented
Odor Description:at 10.00 % in dipropylene glycol. sweet fruity brandy fermented
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
Acetoacetic acid n-butyl ester
Parchem
Butyl Acetoacetate
Penta International
BUTYL ACETOACETATE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
Butyl Acetoacetate
Sigma-Aldrich: Aldrich
For experimental / research use only.
Butyl 3-oxobutanoate
Synerzine
n-Butyl Acetoacetate
TCI AMERICA
For experimental / research use only.
Butyl 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:
gavage-rat LD50 [sex: F] 11260 mg/kg
(Smyth et al., 1954)

oral-rat LD50 11260 mg/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for butyl acetoacetate usage levels up to:
  2.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 63.00 (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: -26.00000
beverages(nonalcoholic): -4.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -7.30000
fruit ices: -7.30000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -26.00000
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):591-60-6
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11576
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
butyl 3-oxobutanoate
Chemidplus:0000591606
 
References:
 butyl 3-oxobutanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:591-60-6
Pubchem (cid):11576
Pubchem (sid):134977273
 
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):HMDB40447
FooDB:FDB020199
Export Tariff Code:2915.39.9050
ChemSpider:View
FAO:Butyl acetoacetate
 
Potential Blenders and core components note
For Odor
alcoholic
propyl alcohol
FL/FR
caramellic
maltyl isobutyrate
FL/FR
citrus
bitter
orange peel oil brazil
FL/FR
creamy
butyl lactate
FL/FR
earthy
octyl phenyl acetate
FL/FR
ethereal
decyl propionate
FL/FR
ethyl formate
FL/FR
fermented
iso
butyl decanoate
FL/FR
butyl laevo-lactate
FL/FR
hexanal diethyl acetal
FL/FR
3-
methyl-1-pentanol
FL/FR
valeraldehyde
FL/FR
floral
dihydrolinalool
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
linalool
FL/FR
dextro-
linalool
FL/FR
laevo-
linalool
FL/FR
linalool oxide
FL/FR
linalyl anthranilate
FL/FR
methyl citronellate
FL/FR
phenethyl acetate
FL/FR
tetrahydrolinalool
FL/FR
fruity
iso
butyl acetoacetate
FL/FR
butyl formate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
fig crotonate
FR
geranyl acetoacetate
FL/FR
4-
heptanone
FL/FR
propyl isobutyrate
FL/FR
green
ethyl (E,Z)-2,4-decadienoate
FL/FR
heptanal dimethyl acetal
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
herbal
anthemis nobilis flower oil roman
FL/FR
white
cognac oil
FL/FR
viridiflorol
FL/FR
soapy
ethyl undecanoate
FL/FR
sulfurous
buchu mercaptan
FL/FR
cassis pentanone
FL/FR
passiflora acetate
FL/FR
waxy
ethyl decanoate
FL/FR
ethyl octanoate
FL/FR
For Flavor
No flavor group found for these
iso
butyl decanoate
FL/FR
butyl formate
FL/FR
decyl propionate
FL/FR
ethyl linalyl ether
FL/FR
geranyl acetoacetate
FL/FR
hexanal diethyl acetal
FL/FR
hexyl nonanoate
FL/FR
dextro-
linalool
FL/FR
octyl phenyl acetate
FL/FR
strawberry furanone ethyl ether
FL
viridiflorol
FL/FR
alcoholic
alcoholic
propyl alcohol
FL/FR
buttery
butyl laevo-lactate
FL/FR
citrus
linalool
FL/FR
laevo-
linalool
FL/FR
coffee
diisoamyl thiomalate
FL
dairy
butyl lactate
FL/FR
ethereal
ethyl formate
FL/FR
fermented
methyl thio isovalerate
FL
floral
dihydrolinalool
FL/FR
linalyl anthranilate
FL/FR
methyl citronellate
FL/FR
tetrahydrolinalool
FL/FR
fruity
iso
butyl acetoacetate
FL/FR
ethyl butyrate
FL/FR
ethyl heptanoate
FL/FR
4-
heptanone
FL/FR
bitter
orange peel oil brazil
FL/FR
propyl isobutyrate
FL/FR
fusel
white
cognac oil
FL/FR
green
cassis pentanone
FL/FR
ethyl (E,Z)-2,4-decadienoate
FL/FR
heptanal dimethyl acetal
FL/FR
(E)-2-
hexen-1-yl valerate
FL/FR
linalool oxide
FL/FR
4-
methyl-2-pentenal
FL
herbal
anthemis nobilis flower oil roman
FL/FR
3,6-
dimethyl-3-octanol
FL/FR
honey
phenethyl acetate
FL/FR
jammy
maltyl isobutyrate
FL/FR
sulfurous
buchu mercaptan
FL/FR
methyl 2-(methyl thio) butyrate
FL
methyl thiomethyl butyrate
FL
tropical
passiflora acetate
FL/FR
waxy
ethyl decanoate
FL/FR
ethyl octanoate
FL/FR
ethyl undecanoate
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
valeraldehyde
FL/FR
 
Potential Uses:
FRbanana
 blossom
 blossom tropical blossom
FRcherry
FRfloral
FRfruit
 fruit tropical fruit
FRjasmin
FRwine
FLyeast
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 acetoacetic acid butyl ester
3-oxo-butanoic acid butyl ester
 butanoic acid, 3-oxo-, butyl ester
 butyl 3-ketobutanoate
 butyl 3-ketobutyrate
 butyl 3-oxobutanoate
 butyl 3-oxobutyrate
N-butyl acetoacetate
 
 
Notes:
Flavouring agent
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