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Substance Name: Caffeic acid
RN: 331-39-5
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N

Note

  • Provides protection against genotoxicity of DMBA.

Molecular Formula

  • C9-H8-O4

Molecular Weight

  • 180.1582
 

Classification Codes

Classification Codes

  • Antioxidants
  • Mutation Data
  • Natural Product
  • Protective Agents
  • Reproductive Effect
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 2B
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Names and Synonyms

Name of Substance

  • Caffeic acid

Synonyms

  • 3,4-Dihydroxybenzeneacrylic acid
  • 3,4-Dihydroxycinnamic acid
  • 3-(3,4-Dihydroxy phenyl)-2-propenoic acid
  • 3-(3,4-Dihydroxyphenyl)-2-propenoic acid
  • 3-(3,4-Dihydroxyphenyl)propenoic acid
  • 4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene
  • 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
  • Caffeic acid
  • CCRIS 847
  • Cichoric acid
  • EINECS 206-361-2
  • HSDB 7088
  • NSC 57197

Systematic Names

  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)
  • 3,4-Dihydroxycinnamic acid
  • Caffeic acid
  • Cinnamic acid, 3,4-dihydroxy-

Superlist Name

  • Caffeic acid

Registry Numbers

CAS Registry Number

  • 331-39-5

System Generated Number

  • 0000331395

Structure Descriptors

InChI

1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

InChIKey

QAIPRVGONGVQAS-DUXPYHPUSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 721mg/kg (721mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984.
rat LDLo intraperitoneal 1500mg/kg (1500mg/kg)   Toxicology and Applied Pharmacology. Vol. 36, Pg. 227, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 225 dec deg C   EXP
pKa Dissociation Constant 4.62 (none) 25 EXP
log P (octanol-water) 1.15 (none)   EXP
Water Solubility 5.41E+04 mg/L 25 EST
Vapor Pressure 2.52E-07 mm Hg 25 EST
Henry's Law Constant 1.40E-16 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.21E-11 cm3/molecule-sec 25 EST

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