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Substance Name: 3-Phenylbutyric acid
RN: 4593-90-2
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.203
 
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Names and Synonyms

Name of Substance

  • 3-Phenylbutyric acid

Synonyms

  • 3-Phenylbutyric acid
  • AI3-11112
  • EINECS 224-987-4
  • NSC 177801

Systematic Names

  • 3-Phenylbutyric acid
  • Benzenepropanoic acid, beta-methyl-

Registry Numbers

CAS Registry Number

  • 4593-90-2

System Generated Number

  • 0004593902

Structure Descriptors

InChI

1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChIKey

ZZEWMYILWXCRHZ-UHFFFAOYSA-N

Smiles

c1([C@@H](CC(O)=O)C)ccccc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 39-37 deg C   EXP
log P (octanol-water) 2.18 (none)   EXP
Water Solubility 2240 mg/L 25 EST
Vapor Pressure 1.31E-03 mm Hg 25 EST
Henry's Law Constant 7.79E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.25E-12 cm3/molecule-sec 25 EST

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