para-cresyl isovalerate
 
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IUPAC name :(4-methylphenyl) 3-methylbutanoate
InChI :InChI=1/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKey :MVDPTWHTUYDLTL-UHFFFAOYAR
SMILES :CC1=CC=C(C=C1)OC(=O)CC(C)C
(EINECS) number :259-465-5
cas number :55066-56-3
fema number :3387
coe number :10545
jecfa number :702
fl. number :09.518
molar refractivity :56.27 ± 0.3 cm3
parachor :463.1 ± 4.0 cm3
index of refraction :1.494 ± 0.02
surface tension :33.0 ± 3.0 dyne/cm
density :0.994 ± 0.06 g/cm3
polarizability :22.30 ± 0.5 10-24cm3
molecular weight : 192.2542400
formula :C12 H16 O2
 
 
fda reg :unspecified h. number :2915.60.0000
organoleptics : 
odor type :tobacco
odor strength :medium ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
tobacco animal sweet herbal
substantivity :40  Hour(s)
properties : 
appearence :colorless clear oily liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97700 - 0.98700 @ 25.00 °C.
pounds per gallon - calc. : 8.130 to 8.213
refractive index :1.48500 - 1.48900 @ 20.00 °C.
boiling point : 103.00 °C. @ 2.00 mm Hg
acid value : 1.00  max.  KOH/g
logp : 3.43
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 209.00  °F.  TCC  ( 98.33 °C. )
  
recommendation for para-cresyl isovalerate usage levels up to :
  0.2000 % in the fragrance concentrate.
  
recommendation for para-cresyl isovalerate usage levels up to :
  2.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :259-465-5
chemidplus :055066563
epa-srs :55066-56-3
dtp/nci :32511
  
other : 
 
references : 
pubchem :198591
  
synonyms :
para-cresyl 3-methyl butanoate
para-cresyl isovalerate
3-methyl butanoic acid 4-methyl phenyl ester
4-methyl phenyl 3-methyl butanoate
para-methyl phenyl 3-methyl butyrate
(4-methyl phenyl) 3-methyl butanoate
para-tolyl 3-methyl butyrate
para-tolyl isovalerate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 amber
 ambergris
 animal
 coffee
 passion fruit
 raspberry
 rum
 tea
 tobacco tabac tabaco
 whiskey
natural occurrence in :
coffee
passion fruit
raspberry
rum
soya bean
tea
whiskey



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