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Substance Name: Vanillic acid
RN: 121-34-6
UNII: GM8Q3JM2Y8
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N

Note

  • A flavoring agent. It is the intermediate product in the two-step bioconversion of ferulic acid to vanillin. (J Biotechnol 1996;50(2-3):107-13).

Molecular Formula

  • C8-H8-O4

Molecular Weight

  • 168.1472
 

Classification Code

  • Mutation Data
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Names and Synonyms

Name of Substance

  • Vanillic acid

MeSH Heading

  • Vanillic acid

Synonyms

  • 3-Methoxy-4-hydroxybenzoic acid
  • 4-10-00-01459 (Beilstein Handbook Reference)
  • 4-Hydroxy-3-methoxybenzoic acid
  • Acide vanillique
  • AI3-19542
  • Benzoic acid, 4-hydroxy-3-methoxy-
  • BRN 2208364
  • EINECS 204-466-8
  • m-Anisic acid, 4-hydroxy-
  • NSC 3987
  • NSC 674322
  • p-Vanillic acid
  • Protocatechuic acid, 3-methyl ester
  • UNII-GM8Q3JM2Y8
  • VA
  • VA (VAN)
  • Vanillic acid

Systematic Names

  • Benzoic acid, 4-hydroxy-3-methoxy-
  • Vanillic acid

Registry Numbers

CAS Registry Number

  • 121-34-6

FDA UNII

  • GM8Q3JM2Y8

System Generated Number

  • 0000121346

Structure Descriptors

InChI

1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

InChIKey

WKOLLVMJNQIZCI-UHFFFAOYSA-N

Smiles

COc1cc(ccc1O)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2691mg/kg (2691mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
rat LD50 intraperitoneal 5020mg/kg (5020mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 211.5 deg C   EXP
pKa Dissociation Constant 4.51 (none) 25 EXP
log P (octanol-water) 1.43 (none)   EXP
Water Solubility 1500 mg/L 14 EXP
Vapor Pressure 1.71E-05 mm Hg 25 EST
Henry's Law Constant 6.67E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.22E-11 cm3/molecule-sec 25 EST

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