ethyl vanillate
 
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IUPAC name :ethyl 4-hydroxy-3-methoxybenzoate
InChI :InChI=1/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChIKey :MWAYRGBWOVHDDZ-UHFFFAOYAS
SMILES :CCOC(=O)C1=CC(=C(C=C1)O)OC
(EINECS) number :210-503-9
cas number :617-05-0
beilstein number :2100025
coe number :2302
fl. number :09.798
molar refractivity :51.21 ± 0.3 cm3
parachor :423.5 ± 4.0 cm3
index of refraction :1.528 ± 0.02
surface tension :42.1 ± 3.0 dyne/cm
density :1.180 ± 0.06 g/cm3
polarizability :20.30 ± 0.5 10-24cm3
xlogp : 1.90
molecular weight : 196.1998800
formula :C10 H12 O4
BioActivity Analysis :74200
 
 
fda reg :unspecified h. number :unspecified
organoleptics : 
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 100.00 %.  
phenolic burnt guaiacol smoky powdery metallic
properties : 
appearence :white powder
assay : 96.00 - 100.00 %   
Food Chemicals Codex Listed :No
melting point : 42.00 - 44.00 °C. @ 760.00 mm Hg
boiling point : 291.00 - 293.00 °C. @ 760.00 mm Hg
logp : 2.31
safety : 
Oral Toxicity(LD50) : Oral-Rabbit    3.00  gm/kg    
Dermal Toxicity(LD50) : Not determined
  
flash point ( Deg. F. ) : 252.00  °F.  TCC  ( 122.22 °C. )
  
recommendation for ethyl vanillate usage levels up to :
  1.0000 % in the fragrance concentrate.
  
safety links : 
(EINECS) number :210-503-9
chemidplus :000617050
epa-srs :617-05-0
dtp/nci :8513
  
other : 
 
references : 
pubchem :155351
NIST Chemistry WebBook :428217991
  
synonyms :
 ethyl 4-hydroxy-3-methoxybenzoate
 ethyl vanillate
4-hydroxy-3-methoxybenzoic acid ethyl ester
4-hydroxy-meta-anisic acid ethyl ester
3-methoxy-4-hydroxybenzoic acid ethyl ester
 vanillic acid ethyl ester
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
natural occurrence in :
rum
wine red wine



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