isobutyl decanoate
 
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IUPAC name :2-methylpropyl decanoate
InChI :InChI=1/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3
InChIKey :AXTPGRJJIGEOOY-UHFFFAOYAH
SMILES :CCCCCCCCCC(=O)OCC(C)C
(EINECS) number :250-281-0
cas number :30673-38-2
coe number :10707
fl. number :09.587
molar refractivity :68.64 ± 0.3 cm3
parachor :611.2 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :28.9 ± 3.0 dyne/cm
density :0.866 ± 0.06 g/cm3
polarizability :27.21 ± 0.5 10-24cm3
xlogp : 5.60
molecular weight : 228.3709200
formula :C14 H28 O2
 
 
fda reg :unspecified h. number :unspecified
organoleptics : 
odor type :fermented
odor strength :medium
odor description :
at 100.00 %.  
oily sweet brandy apricot cognac
properties : 
appearence :colorless clear liquid
assay : 95.00 - 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 265.00 - 268.00 °C. @ 760.00 mm Hg
logp : 5.84
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI) :3.60 (μg/capita/day)
  
flash point ( Deg. F. ) : 239.00  °F.  TCC  ( 115.00 °C. )
  
recommendation for isobutyl decanoate usage levels up to :
  8.0000 % in the fragrance concentrate.
  
safety links : 
(EINECS) number :250-281-0
chemidplus :030673382
epa-srs :30673-38-2
  
other : 
 
references : 
pubchem :698238
NIST Chemistry WebBook :2517530121
  
synonyms :
isobutyl decanoate
 decanoic acid 2-methyl propyl ester
 decanoic acid isobutyl ester
2-methyl propyl decanoate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 fruit
 tropical
 wine
natural occurrence in :
not found in nature



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