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Substance Name: Methyl 4-phenylbutyrate
RN: 2046-17-5
UNII: YMR11U800F
InChIKey: YRYZGVBKMWFWGT-UHFFFAOYSA-N

Molecular Formula

  • C11-H14-O2

Molecular Weight

  • 178.2296
 
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Names and Synonyms

Name of Substance

  • Methyl 4-phenylbutyrate

Synonyms

  • AI3-34132
  • Benzenebutanoic acid, methyl ester
  • Butyric acid, 4-phenyl-, methyl ester
  • EINECS 218-067-1
  • FEMA No. 2739
  • Methyl 4-phenylbutanoate
  • Methyl 4-phenylbutyrate
  • Methyl benzenebutanoate
  • Methyl gamma-phenylbutyrate
  • NSC 133895
  • UNII-YMR11U800F

Systematic Names

  • Benzenebutanoic acid, methyl ester
  • Methyl 4-phenylbutyrate

Superlist Name

  • Methyl 4-phenylbutyrate

Registry Numbers

CAS Registry Number

  • 2046-17-5

FDA UNII

  • YMR11U800F

System Generated Number

  • 0002046175

Structure Descriptors

InChI

InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3

InChIKey

YRYZGVBKMWFWGT-UHFFFAOYSA-N

Smiles

COC(=O)CCCc1ccccc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.77 (none)   EXP
Water Solubility 242 mg/L 25 EST
Vapor Pressure 0.024 mm Hg 25 EST
Henry's Law Constant 2.49E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.98E-12 cm3/molecule-sec 25 EST

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