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Substance Name: 4-Phenylbutyric acid
RN: 1821-12-1
UNII: 7WY7YBI87E
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N

Classification Code

  • Antineoplastic Agents

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.2028
 
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Names and Synonyms

Name of Substance

  • 4-Phenylbutyric acid

Synonyms

  • 1-Phenylbutyric acid
  • 4-Phenylbutanoic acid
  • 4-Phenylbutyric acid
  • AI3-12065
  • Benzenebutyric acid
  • EC 217-341-8
  • EINECS 217-341-8
  • gamma-Phenylbutyric acid
  • NSC 295
  • omega-Phenylbutanoic acid
  • Phenylbutyrate
  • UNII-7WY7YBI87E

Systematic Names

  • 4-Phenylbutyric acid
  • Benzenebutanoic acid
  • Butyric acid, 4-phenyl-

Registry Numbers

CAS Registry Number

  • 1821-12-1

FDA UNII

  • 7WY7YBI87E

Related Registry Number

  • 1716-12-7 (hydrochloride)

System Generated Number

  • 0001821121

Structure Descriptors

InChI

InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

InChIKey

OBKXEAXTFZPCHS-UHFFFAOYSA-N

Smiles

OC(=O)CCCc1ccccc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 52 deg C   EXP
Boiling Point 290 deg C   EXP
pKa Dissociation Constant 4.76 (none) 25 EXP
log P (octanol-water) 2.42 (none)   EXP
Water Solubility 1390 mg/L 25 EST
Vapor Pressure 6.64E-04 mm Hg 25 EST
Henry's Law Constant 7.79E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.79E-12 cm3/molecule-sec 25 EST

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