octyl isobutyrate
 
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IUPAC name :octyl 2-methylpropanoate
InChI :InChI=1/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChIKey :PQCYCHFQWMNQRJ-UHFFFAOYAF
SMILES :CCCCCCCCOC(=O)C(C)C
(EINECS) number :203-651-0
cas number :109-15-9
fema number :2808
coe number :593
jecfa number :192
fl. number :09.473
molar refractivity :59.37 ± 0.3 cm3
parachor :531.6 ± 4.0 cm3
index of refraction :1.428 ± 0.02
surface tension :28.3 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :23.53 ± 0.5 10-24cm3
xlogp : 4.40
molecular weight : 200.3177600
formula :C12 H24 O2
 
 
fda reg :172.515 h. number :2915.60.0000
organoleptics : 
odor type :waxy
odor strength :medium
odor description :
at 100.00 %.  
waxy soapy aldehydic green earthy creamy
taste description³ :at 30.00 ppm.  
creamy, waxy, fruity, earthy, fatty
properties : 
appearence :colorless to pale yellow clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.85300 - 0.85800 @ 25.00 °C.
pounds per gallon - calc. : 7.098 to 7.139
refractive index :1.42000 - 1.42500 @ 20.00 °C.
boiling point : 236.00 - 238.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
logp : 4.78
safety : 
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Oral-Rat    >5000.00  mg/kg    (Levenstein, 1974)
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
Maximised Survey-derived Daily Intakes (MSDI) :11.00 (μg/capita/day)
  
flash point ( Deg. F. ) : 206.00  °F.  TCC  ( 96.67 °C. )
  
recommendation for octyl isobutyrate usage levels up to :
  2.0000 % in the fragrance concentrate.
  
recommendation for octyl isobutyrate usage levels up to :
  30.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :203-651-0
rtecs :UA2466375 for 109-15-9
chemidplus :000109159
epa-srs :109-15-9
dtp/nci :72024
  
other : 
 
references : 
pubchem :197252
NIST Chemistry WebBook :3207615994
  
reference : Mosciano, Gerard P&F 15, No. 2, 69, (1990)³
synonyms :
 acetyl 2-methyl propanoate
isobutyric acid octyl ester
 caprylyl isobutyrate
2-methyl propanoic acid acetyl ester
2-methyl propanoic acid octyl ester
 octyl 2-methyl propanoate
 octyl isobutyrate
N-octyl isobutyrate
soluble in :
 alcohol
 dipropylene glycol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) used in :
 aldehydic
 butter
 citrus
 coconut
 cream
 cucumber
 earth humus
 fern fougere
 grape
 green
 hops houblon
 melon watermelon muskmelon cantaloupe
 mushroom
 parsley
 parsnip
 rose
 soapy
natural occurrence in :
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 1.30%
hop oil



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