isobutyl acetoacetate
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Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :2-methylpropyl 3-oxobutanoate
InChI :InChI=1/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKey :ZYXNLVMBIHVDRH-UHFFFAOYAY
SMILES :O=C(C)CC(=O)OCC(C)C
cas number :7779-75-1
(EINECS) number :231-937-5
beilstein number :1761405
fema number :2177
coe number :242
jecfa number :597
fl. number :09.404
molar refractivity :40.87 ± 0.3 cm3
parachor :377.6 ± 4.0 cm3
index of refraction :1.419 ± 0.02
surface tension :29.8 ± 3.0 dyne/cm
density :0.979 ± 0.06 g/cm3
polarizability :13.20 ± 0.5 10-24cm3
XlogP : 1.59
XlogP3 : 1.20
molecular weight : 158.1949600 (IUPAC)
formula :C8 H14 O3
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515

Suppliers :
Nanjing :isobutyl acetoacetate
Penta :isobutyl acetoacetate
Sigma-Aldrich-Aldrich :Isobutyl acetoacetate
TCI AMERICA :isobutyl acetoacetate
>98.0%(GC)

organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
sweet wine brandy fruity

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97000 to 0.97100 @ 25.00 °C.
pounds per gallon - calc. : 8.071 to 8.080
refractive index :1.42200 to 1.43200 @ 20.00 °C.
boiling point : 196.00 °C. @ 760.00 mm Hg
boiling point : 84.50 °C. @ 11.00 mm Hg
flash point : 173.00  °F.  TCC  ( 78.33 °C. )
logP (o/w) : 1.60

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for isobutyl acetoacetate usage levels up to :
  3.0000 % in the fragrance concentrate.
recommendation for isobutyl acetoacetate usage levels up to :
  25.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 2-methylpropyl 3-oxobutanoate
(EINECS) number :231-937-5
chemidplus :007779751
EPA Substance Registry Services :7779-75-1

references :
 2-methylpropyl 3-oxobutanoate
fl. number :09.404
jecfa number :597
NIST Chemistry WebBook :7779751
pubchem :204213

other :
FDA Everything Added to Food in the United States (EAFUS)View
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

soluble in :
 alcohol
 oils

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl nonanoate
isoamyl acetoacetate
isoamyl laurate
 amyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
 benzaldehyde dimethyl acetal
 butyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
isobutyl decanoate
 butyl formate
 butyl hexanoate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 chamomile oil
 clary sage concrete
 cognac oil green
 cognac oil white
 decyl propionate
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dihydrolinalool
 dimethyl anthranilate
3,6-dimethyl-3-octanol
 ethyl 3,5,5-trimethyl hexanoate
 ethyl aconitate
 ethyl butyrate
 ethyl chrysanthemate
 ethyl decanoate
 ethyl formate
 ethyl heptanoate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl nonanoate
 ethyl octanoate
 ethyl undecanoate
2-ethyl-4-butanol
 farnesyl acetone
 fig crotonate
 geranyl acetoacetate
4-heptanone
 hexanal diethyl acetal
2-hexanol
(Z)-3-hexen-1-yl butyrate
(E)-2-hexen-1-yl valerate
 hexyl isobutyrate
 hexyl nonanoate
 hexyl phenyl acetate
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 methyl citronellate
 methyl decanoate
 methyl hydrocinnamate
 methyl nonanoate
2-methyl-1-butanol
4-methyl-2-penten-1-al
 octyl phenyl acetate
 orange oil bitter
2-pentanone
 phenethyl senecioate
 propionaldehyde
 propyl heptanoate
 sorbyl butyrate
 sorbyl propionate
 terpinyl cinnamate
 tetrahydrolinalool

(odor and/or flavor) used in :
 brandy
 fruit
 wine

natural occurrence in :
not found in nature



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