octyl valerate
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IUPAC name :octyl pentanoate
InChI :InChI=1/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3
InChIKey :OUYCCOBIJYUMAK-UHFFFAOYAJ
SMILES :CCCCCCCCOC(=O)CCCC
cas number :5451-85-4
(EINECS) number :226-687-9
molar refractivity :64.05 ± 0.3 cm3
parachor :574.0 ± 4.0 cm3
index of refraction :1.432 ± 0.02
surface tension :29.3 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :25.39 ± 0.5 10-24cm3
XlogP : 5.30
molecular weight : 214.3443400
formula :C13 H26 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

organoleptics :

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 261.00 to 262.00 °C. @ 760.00 mm Hg
flash point : 229.00  °F.  TCC  ( 109.44 °C. )
logP (o/w) : 5.28

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

safety in use :
 
recommendation for octyl valerate usage levels up to :
 not for flavor use.

safety references :
EPI System :view
 
 
 
 octyl pentanoate
(EINECS) number :226-687-9
chemidplus :005451854
EPA Substance Registry Services :5451-85-4
dtp/nci :21870

references :
 octyl pentanoate
NIST Chemistry WebBook :1190006055
pubchem :656549

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 octyl pentanoate
 pentanoic acid octyl ester

soluble in :
 alcohol

insoluble in :
 water

natural occurrence in :
data pageosmanthus absolute @ 0.02%



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