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Substance Name: Isovanillin
RN: 621-59-0
UNII: 4A9N90H9X6
InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N

Note

  • Inhibits aldehyde oxidase.

Classification Codes

  • Enzyme Inhibitors
  • Mutation Data

Molecular Formula

  • C8-H8-O3

Molecular Weight

  • 152.1482
 
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Names and Synonyms

Name of Substance

  • Isovanillin

Synonyms

  • 3-Hydroxy-4-methoxybenzaldehyde
  • 3-Hydroxy-p-anisaldehyde
  • 4-08-00-01764 (Beilstein Handbook Reference)
  • 5-Formylguaiacol
  • BRN 1073021
  • EINECS 210-694-9
  • Isovanillin
  • Isovanilline
  • NSC 82996
  • Oxy-3 methoxy-4 benzaldehyde
  • Oxy-3 methoxy-4 benzaldehyde [French]
  • UNII-4A9N90H9X6

Systematic Names

  • 3-Hydroxy-p-anisaldehyde
  • Benzaldehyde, 3-hydroxy-4-methoxy-
  • p-Anisaldehyde, 3-hydroxy- (8CI)

Registry Numbers

CAS Registry Number

  • 621-59-0

FDA UNII

  • 4A9N90H9X6

System Generated Number

  • 0000621590

Structure Descriptors

InChI

1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3

InChIKey

JVTZFYYHCGSXJV-UHFFFAOYSA-N

Smiles

COc1ccc(C=O)cc1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 1470mg/kg (1470mg/kg)   Annales Pharmaceutiques Francaises. Vol. 14, Pg. 456, 1956.
rat LD50 intraperitoneal 1276mg/kg (1276mg/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 114 deg C   EXP
pKa Dissociation Constant 8.889 (none) 25 EXP
log P (octanol-water) 0.97 (none)   EXP
Water Solubility 1.10E+04 mg/L 25 EST
Vapor Pressure 1.03E-03 mm Hg 25 EST
Henry's Law Constant 8.27E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.25E-11 cm3/molecule-sec 25 EST

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