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Substance Name: 4-Benzoylbutyric acid
RN: 1501-05-9
InChIKey: SHKWSBAVRQZYLE-UHFFFAOYSA-N

Note

  • Has antineoplastic activity.

Molecular Formula

  • C11-H12-O3

Molecular Weight

  • 192.213
 
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Names and Synonyms

Synonyms

  • EINECS 216-113-5
  • NSC 10139

Systematic Names

  • 4-Benzoylbutyric acid
  • Benzenepentanoic acid, delta-oxo- (9CI)

Registry Numbers

CAS Registry Number

  • 1501-05-9

System Generated Number

  • 0001501059

Structure Descriptors

InChI

1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

InChIKey

SHKWSBAVRQZYLE-UHFFFAOYSA-N

Smiles

c1ccccc1C(=O)CCCC(=O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 126.5-128 deg C   EXP
log P (octanol-water) 1.49 (none)   EXP
Water Solubility 6350 mg/L 25 EST
Vapor Pressure 4.03E-05 mm Hg 25 EST
Henry's Law Constant 1.29E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.50E-12 cm3/molecule-sec 25 EST

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