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Substance Name: 2-Vanillin
RN: 148-53-8
UNII: 008LR748FI
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H8-O3

Molecular Weight

  • 152.1482
 
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Names and Synonyms

Name of Substance

  • 2-Vanillin

Synonyms

  • 2-Hydroxy-m-anisaldehyde
  • 3-Methoxy-2-hydroxybenzaldehyde
  • 3-Methoxysalicylaldehyde
  • 4-08-00-01747 (Beilstein Handbook Reference)
  • 6-Formyl-2-methoxyphenol
  • 6-Formylguaiacol
  • AI3-00076
  • BRN 0471913
  • CCRIS 8811
  • EINECS 205-715-3
  • NSC 2150
  • o-Vanillin
  • o-Vanilline
  • Orthovanilline
  • Oxy-2 methoxy-3 benzaldehyde
  • Oxy-2 methoxy-3 benzaldehyde [French]
  • UNII-008LR748FI

Systematic Names

  • 2-Hydroxy-m-anisaldehyde
  • Benzaldehyde, 2-hydroxy-3-methoxy-
  • m-Anisaldehyde, 2-hydroxy- (8CI)

Registry Numbers

CAS Registry Number

  • 148-53-8

FDA UNII

  • 008LR748FI

System Generated Number

  • 0000148538

Structure Descriptors

InChI

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

InChIKey

JJVNINGBHGBWJH-UHFFFAOYSA-N

Smiles

c1(c(c(ccc1)C=O)O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 430mg/kg (430mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 238, Pg. 2576, 1954.
guinea pig LD50 intraperitoneal 400mg/kg (400mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 238, Pg. 2576, 1954.
mouse LD50 intraperitoneal 400mg/kg (400mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 238, Pg. 2576, 1954.
mouse LD50 oral 1330mg/kg (1330mg/kg)   International Journal of Andrology. Vol. 10, Pg. 741, 1987.
rat LD50 intraperitoneal 347mg/kg (347mg/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 44.5 deg C   EXP
Boiling Point 265.5 deg C   EXP
pKa Dissociation Constant 7.912 (none) 25 EXP
log P (octanol-water) 1.37 (none)   EXP
Water Solubility 5020 mg/L 25 EST
Vapor Pressure 1.03E-03 mm Hg 25 EST
Henry's Law Constant 1.04E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.73E-11 cm3/molecule-sec 25 EST

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