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Substance Name: Methyl vanillate
RN: 3943-74-6
UNII: 2HXG8QSO3D
InChIKey: BVWTXUYLKBHMOX-UHFFFAOYSA-N

Note

  • Isolated from Hovenia dulcis.

Classification Code

  • TSCA Flag PMN (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C9-H10-O4

Molecular Weight

  • 182.174
 
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Names and Synonyms

Name of Substance

  • Methyl vanillate

Synonyms

  • 3-10-00-01410 (Beilstein Handbook Reference)
  • 4-Hydroxy-3-methoxybenzoic acid methyl ester
  • AI3-20212
  • BRN 1369113
  • EINECS 223-525-9
  • Methyl 3-methoxy-4-hydroxybenzoate
  • Methyl 4-hydroxy-3-methoxybenzoate
  • Methyl vanillate
  • NSC 74385
  • UNII-2HXG8QSO3D
  • Vanillic acid, methyl ester

Systematic Names

  • Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester
  • Methyl vanillate
  • Vanillic acid, methyl ester (8CI)

Registry Numbers

CAS Registry Number

  • 3943-74-6

FDA UNII

  • 2HXG8QSO3D

Other Registry Number

  • 1220026-96-9

System Generated Number

  • 0003943746

Structure Descriptors

InChI

1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

InChIKey

BVWTXUYLKBHMOX-UHFFFAOYSA-N

Smiles

c1(cc(c(O)cc1)OC)C(OC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06782,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 64 deg C   EXP
Boiling Point 286 deg C   EXP
log P (octanol-water) 1.820 (none)   EST
Atmospheric OH Rate Constant 1.04E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.