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Substance Name: Protocatechualdehyde
RN: 139-85-5
UNII: 4PVP2HCH4T
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N

Note

  • Found in wheat grains, wheat seedlings, & other plants.

Classification Codes

  • Anticoagulants
  • Hematologic Agents

Molecular Formula

  • C7-H6-O3

Molecular Weight

  • 138.1214
 
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Names and Synonyms

Name of Substance

  • Protocatechualdehyde

Synonyms

  • 3,4-Dihydroxybenzaldehyde
  • 3,4-Dihydroxybenzenecarbonal
  • 4-Formyl-1,2-dihydroxybenzene
  • Benzaldehyde, 3,4-dihydroxy-
  • EINECS 205-377-7
  • NSC 22961
  • Protocatechuic aldehyde
  • Rancinamycin IV
  • UNII-4PVP2HCH4T

Systematic Names

  • 3,4-Dihydroxybenzaldehyde
  • Benzaldehyde, 3,4-dihydroxy-
  • Benzaldehyde, 3,4-dihydroxy- (9CI)
  • Protocatechualdehyde

Registry Numbers

CAS Registry Number

  • 139-85-5

FDA UNII

  • 4PVP2HCH4T

System Generated Number

  • 0000139855

Structure Descriptors

InChI

1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

InChIKey

IBGBGRVKPALMCQ-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 205mg/kg (205mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Annales Pharmaceutiques Francaises. Vol. 15, Pg. 461, 1957.
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07875,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 153 dec deg C   EXP
log P (octanol-water) 1.09 (none)   EXP
Water Solubility 6310 mg/L 25 EXP
Vapor Pressure 1.16E-04 mm Hg 25 EST
Henry's Law Constant 1.45E-13 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.88E-11 cm3/molecule-sec 25 EST

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