isoamyl acetoacetate
 
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IUPAC name :3-methylbutyl 3-oxobutanoate
InChI :InChI=1/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
InChIKey :XHRGPLDMNNGHCX-UHFFFAOYAJ
SMILES :CC(C)CCOC(=O)CC(=O)C
(EINECS) number :218-991-5
cas number :2308-18-1
fema number :3551
coe number :227
jecfa number :598
fl. number :09.401
molar refractivity :45.50 ± 0.3 cm3
parachor :417.3 ± 4.0 cm3
index of refraction :1.424 ± 0.02
surface tension :30.1 ± 3.0 dyne/cm
density :0.967 ± 0.06 g/cm3
polarizability :18.04 ± 0.5 10-24cm3
xlogp : 2.10
molecular weight : 172.2215400
formula :C9 H16 O3
 
 
fda reg :172.515 h. number :2915.39.9050
organoleptics : 
odor type :ethereal
odor strength :medium
odor description :
at 100.00 %.  
ethereal sweet wine green
properties : 
appearence :colorless clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.96800 @ 25.00 °C.
refractive index :1.43100 @ 20.00 °C.
boiling point : 89.00 - 91.00 °C. @ 6.00 mm Hg
boiling point : 222.00 - 224.00 °C. @ 760.00 mm Hg
logp : 2.13
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. ) : 215.00  °F.  TCC  ( 101.67 °C. )
  
recommendation for isoamyl acetoacetate usage levels up to :
  2.0000 % in the fragrance concentrate.
  
safety links : 
(EINECS) number :218-991-5
chemidplus :002308181
epa-srs :2308-18-1
  
other : 
 
references : 
pubchem :197564
NIST Chemistry WebBook :3289577801
  
synonyms :
isoamyl 3-ketobutyrate
isoamyl acetoacetate
isoamyl beta-ketobutyrate
3-methyl butyl 3-oxobutanoate
3-methyl butyl acetoacetate
3-methyl butyl beta-ketobutyrate
isopentyl 3-oxobutanoate
isopentyl acetoacetate
isopentyl beta-ketobutyrate
soluble in :
 alcohol
 oils
insoluble in :
 water
(odor and/or flavor) used in :
 apple
 green
 herbal
 sweet
natural occurrence in :
not found in nature



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