20665-85-4

Name Vanillin isobutyrate
CAS 20665-85-4
EINECS(EC#) 243-956-6
Molecular Formula C12H14O4
MDL Number MFCD00169858
Molecular Weight 222.24
MOL File 20665-85-4.mol
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Chemical Properties

Melting point  27.0 to 31.0 °C
Boiling point  312.9±27.0 °C(Predicted)
density  1.12 g/mL at 25 °C(lit.)
vapor pressure  0.017Pa at 20℃
FEMA  3754
refractive index  n20/D 1.524(lit.)
Fp  >230 °F
storage temp.  2-8°C, stored under nitrogen
solubility  soluble in Methanol
form  powder to crystal
color  White to Almost white
Odor at 100.00 %. sweet vanilla creamy fruity caramel chocolate
biological source synthetic
Odor Type vanilla
Water Solubility  573mg/L at 20℃
λmax 311nm(1-Butanol)(lit.)
JECFA Number 891
Major Application flavors and fragrances
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKey BGKAKRUFBSTALK-UHFFFAOYSA-N
SMILES COc1cc(C=O)ccc1OC(=O)C(C)C
LogP 2
CAS DataBase Reference 20665-85-4(CAS DataBase Reference)
EPA Substance Registry System 20665-85-4(EPA Substance)
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Safety Data

Symbol(GHS)  Exclamation Mark (GHS07)
GHS07
Signal word  Warning
Hazard statements  H317
Precautionary statements  P261-P280
WGK Germany  3
TSCA  TSCA listed
HS Code  2915.60.1000
REACH Registrations Active
Storage Class 10 - Combustible liquids

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