isobutyl acetoacetate
isobutyl 3-ketobutyrate
 
Notes:
Flavouring ingredient
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    • CTC Organics
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      Product(s):
      W0932 isobutyl acetoacetate
       
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      Product(s):
      09-36850 ISOBUTYL ACETOACETATE
       
  • TCI AMERICA
    • TCI AMERICA
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      We continuously strive to advance our technology.
      Tokyo Chemical Industry Co., Ltd. (TCI) is a leading worldwide manufacturer of specialty organic chemicals founded in 1946. TCI provides organic laboratory chemicals as well as pharmaceutical, cosmetic and functional materials. More than 60 years of synthesis experience and multi-purpose plants enable TCI to offer more than 27,000 products as well as custom synthesis. TCI established overseas facilities in North America, Europe, China and India to serve customers worldwide.
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      Product(s):
      A0814 isobutyl acetoacetate >98.0%(GC)
       
Synonyms   Articles   Notes   Search
2-methylpropyl 3-oxobutanoate (Click)
CAS Number: 7779-75-1Picture of molecule
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 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.
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Physical Properties:
Appearance: colorless to pale yellow clear liquid (est)
Assay: 98.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.98000 @  25.00 °C.
Refractive Index: 1.42400 @  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
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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
 sweet  fruity  
Taste Description:
sweet fruity
  
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Cosmetic Information:
None found
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Suppliers:
CTC Organics
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
TCI AMERICA
For experimental / research use only.
isobutyl acetoacetate >98.0%(GC)
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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
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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
Click here to view publication 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: --
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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
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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
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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
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
FAO: Isobutyl acetoacetate
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 
For Odor
No odor group found for these
2,2,3-trimethyl cyclopentane ethanol 
anisic
 ethyl para-anisateFL/FR
balsamic
 terpinyl cinnamateFL/FR
caramellic
 diethyl malateFL/FR
 maple furanoneFL/FR
 shoyu furanoneFL/FR
chemical
isobutyl formateFL/FR
 propyl propionateFL/FR
citrus
2-ethyl-1-hexanolFL/FR
bitter orange peel oil brazilFL/FR
earthy
 amyl octanoateFL/FR
 octyl phenyl acetateFL/FR
ethereal
isoamyl acetoacetateFL/FR
isobutyl alcoholFL/FR
 decyl propionateFL/FR
 ethyl acetateFL/FR
 ethyl formateFL/FR
isopropyl formateFL/FR
fatty
 butyl undecylenateFL/FR
fermented
isobutyl decanoateFL/FR
 hexanal diethyl acetalFL/FR
 methyl decanoateFL/FR
3-methyl-1-pentanolFL/FR
floral
 acetophenoneFL/FR
 benzyl isobutyrateFL/FR
 citronellyl anthranilateFL/FR
 dihydrolinaloolFL/FR
 dimethyl anthranilateFL/FR
3,6-dimethyl-3-octanolFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 hexyl nonanoateFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
 methyl citronellateFL/FR
 rose oil (rosa damascena) russiaFL/FR
 rose oil (rosa damascena) turkeyFL/FR
 terpinyl valerateFL/FR
 tetrahydrolinaloolFL/FR
 butyl acetoacetateFL/FR
 butyl anthranilateFL/FR
 butyl formateFL/FR
 butyl hexanoateFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl sebacateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl benzoyl acetateFL/FR
 ethyl butyrateFL/FR
 ethyl heptanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl lactateFL/FR
 ethyl propionateFL/FR
(E,E)-ethyl sorbateFL/FR
 farnesyl acetoneFL/FR
 fig crotonateFR
 geranyl acetoacetateFL/FR
4-heptanoneFL/FR
2-hexen-1-olFL/FR
 linalyl isobutyrateFL/FR
 menthyl isovalerateFL/FR
 methyl anthranilateFL/FR
 methyl heptanoateFL/FR
 methyl nonanoateFL/FR
2-pentanoneFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl octanoateFL/FR
 sorbyl butyrateFL/FR
 strawberry glycidate 2FL/FR
 tropical iononeFL/FR
 vanilla carboxylateFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
green cognac oilFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
2-octen-1-olFL/FR
(E)-2-octen-1-olFL/FR
herbal
isoamyl tiglateFL/FR
 anthemis nobilis flower oil romanFL/FR
 clary sage concreteFL/FR
white cognac oilFL/FR
 ethyl chrysanthemateFR
 phenethyl senecioateFL/FR
honey
 methyl hydrocinnamateFL/FR
roasted
2-methyl-1-butanolFL/FR
soapy
 ethyl undecanoateFL/FR
spicy
(E)-propyl 2-furan acrylateFL/FR
waxy
 allyl nonanoateFL/FR
isoamyl laurateFL/FR
 ethyl decanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
 butyl angelateFL/FR
 heptyl decanoateFL/FR
2-hexanolFL/FR
 
For Flavor
 
No flavor group found for these
 acetaldehyde butyl ethyl acetalFL
 amyl octanoateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 butyl acetoacetateFL/FR
 butyl angelateFL/FR
isobutyl decanoateFL/FR
 butyl formateFL/FR
isobutyraldehyde propylene glycol acetalFL
 decyl propionateFL/FR
 diethyl laevo-tartrateFL/FR
 diethyl malateFL/FR
 ethyl aconitateFL
 ethyl linalyl etherFL/FR
 farnesyl acetoneFL/FR
 geranyl acetoacetateFL/FR
 heptyl decanoateFL/FR
 hexanal diethyl acetalFL/FR
2-hexanolFL/FR
 hexyl nonanoateFL/FR
dextro-linaloolFL/FR
 methyl hydrocinnamateFL/FR
2-methyl-1-butanolFL/FR
 octyl phenyl acetateFL/FR
 phenethyl senecioateFL/FR
 sorbyl propionateFL
 strawberry furanone ethyl etherFL
acidic
(E)-2-hexenoic acidFL
anise
 ethyl para-anisateFL/FR
berry
2,2,3-trimethyl cyclopentane ethanol 
caramellic
 maple furanoneFL/FR
 shoyu furanoneFL/FR
citrus
laevo-linaloolFL/FR
 linaloolFL/FR
ethereal
isobutyl alcoholFL/FR
 ethyl acetateFL/FR
 ethyl formateFL/FR
fatty
isoamyl laurateFL/FR
2-ethyl-1-hexanolFL/FR
 methyl decanoateFL/FR
2-octen-1-olFL/FR
(E)-2-octen-1-olFL/FR
floral
 dihydrolinaloolFL/FR
 linalyl anthranilateFL/FR
 linalyl isobutyrateFL/FR
 methyl citronellateFL/FR
 rose oil (rosa damascena) russiaFL/FR
 rose oil (rosa damascena) turkeyFL/FR
 tetrahydrolinaloolFL/FR
 tropical iononeFL/FR
fruity
isoamyl acetoacetateFL/FR
 benzyl isobutyrateFL/FR
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 citronellyl anthranilateFL/FR
 diethyl sebacateFL/FR
 dimethyl anthranilateFL/FR
 ethyl 3-(2-furyl) propanoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl benzoyl acetateFL/FR
 ethyl butyrateFL/FR
 ethyl heptanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl lactateFL/FR
 ethyl propionateFL/FR
(E,E)-ethyl sorbateFL/FR
2-furyl pentyl ketoneFL
4-heptanoneFL/FR
2-hexen-1-olFL/FR
 hexyl phenyl acetateFL/FR
 menthyl isovalerateFL/FR
 methyl anthranilateFL/FR
 methyl heptanoateFL/FR
(E,E)-methyl sorbateFL
bitter orange peel oil brazilFL/FR
2-pentanoneFL/FR
(E)-propyl 2-furan acrylateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl formateFL/FR
 propyl hexanoateFL/FR
isopropyl octanoateFL/FR
 sorbyl butyrateFL/FR
 strawberry glycidate 2FL/FR
 terpinyl cinnamateFL/FR
 terpinyl valerateFL/FR
 vanilla carboxylateFL/FR
fusel
green cognac oilFL/FR
white cognac oilFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
(E)-2-heptenalFL
(Z)-3-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 hexyl isobutyrateFL/FR
 linalool oxideFL/FR
4-methyl-2-pentenalFL
herbal
 anthemis nobilis flower oil romanFL/FR
 clary sage concreteFL/FR
3,6-dimethyl-3-octanolFL/FR
musty
 propionaldehydeFL
powdery
 acetophenoneFL/FR
rummy
isobutyl formateFL/FR
sulfurous
S-ethyl thioacetateFL
tropical
 propyl propionateFL/FR
waxy
 allyl nonanoateFL/FR
 butyl undecylenateFL/FR
 ethyl decanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
 ethyl undecanoateFL/FR
 propyl heptanoateFL/FR
whiskey
3-methyl-1-pentanolFL/FR
winey
 methyl nonanoateFL/FR
 
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Potential Uses:
 brandyFL
 fruitFR
 wineFR
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Occurrence (nature, food, other): note
 not found in nature
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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
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