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Substance Name: 5-Phenylvaleric acid
RN: 2270-20-4
UNII: XYJ5U8LCQ8
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N

Note

  • From Polygonum salicifolium.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H14-O2

Molecular Weight

  • 178.23
 
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Names and Synonyms

Name of Substance

  • 5-Phenylvaleric acid

Synonyms

  • 4-09-00-01864 (Beilstein Handbook Reference)
  • 5-Phenylpentanoic acid
  • 5-Phenylvalerate
  • 5-Phenylvaleric acid
  • AI3-05952
  • BRN 2049062
  • EINECS 218-872-8
  • NSC 65637
  • Phenylpentanoic acid
  • Phenylvaleric acid
  • UNII-XYJ5U8LCQ8

Systematic Names

  • 5-Phenylvaleric acid
  • Benzenepentanoic acid (9CI)
  • Valeric acid, 5-phenyl-

Registry Numbers

CAS Registry Number

  • 2270-20-4

FDA UNII

  • XYJ5U8LCQ8

System Generated Number

  • 0002270204

Structure Descriptors

InChI

1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

InChIKey

BYHDDXPKOZIZRV-UHFFFAOYSA-N

Smiles

c1(CCCCC(O)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 1085mg/kg (1085mg/kg)   Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 57.5 deg C   EXP
pKa Dissociation Constant 4.88 (none) 20 EXP
log P (octanol-water) 2.94 (none)   EXP
Water Solubility 610 mg/L 25 EXP
Vapor Pressure 2.48E-04 mm Hg 25 EST
Henry's Law Constant 1.03E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.02E-11 cm3/molecule-sec 25 EST

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