isobutyl acetoacetate
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :isobutyl 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
(EINECS) number :231-937-5
cas number :7779-75-1
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
molecular weight : 158.1949600
formula :C8 H14 O3
 
 
fda reg :172.515 h. number :2915.39.9050
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 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97000 - 0.97100 @ 25.00 °C.
pounds per gallon - calc. : 8.071 to 8.080
refractive index :1.42200 - 1.43200 @ 20.00 °C.
boiling point : 196.00 °C. @ 760.00 mm Hg
boiling point : 84.50 °C. @ 11.00 mm Hg
logp : 1.60
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI) :ND (μg/capita/day)
  
flash point ( Deg. F. ) : 173.00  °F.  TCC  ( 78.33 °C. )
  
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 links : 
(EINECS) number :231-937-5
chemidplus :007779751
epa-srs :7779-75-1
  
other : 
 
references : 
pubchem :204213
  
synonyms :
 acetoacetic acid isobutyl ester
3-oxo-butanoic acid 2-methyl propyl ester
isobutyl 3-ketobutanoate
isobutyl 3-ketobutyrate
isobutyl 3-oxobutanoate
isobutyl acetoacetate
2-methyl propyl 3-oxobutanoate
2-methyl-1-propyl acetoacetate
soluble in :
 alcohol
 oils
insoluble in :
 water
(odor and/or flavor) used in :
 brandy
 fruit
 wine
natural occurrence in :
not found in nature



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