benzyl 2-oxo-4-phenylbutanoate

• ChemBase ID: 161735
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1cccc(c1)COC(=O)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(C(=O)OCc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C17H16O3/c18-16(12-11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-10H,11-13H2
• InChIKey: PUVAQZVULKCPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-oxo-4-phenylbutanoate
• IUPAC Traditional name: benzyl 2-oxo-4-phenylbutanoate
• Synonyms: 2-Oxo-4-phenylbutyric Acid Benzyl Ester; α-Oxo-benzenebutanoic Acid Phenylmethyl Ester; Benzyl 2-Oxo-4-phenylbutyrate

Database IDs

• CAS Number: 84688-29-9
• PubChem SID: 162255870
• PubChem CID: 18370473

CALCULATED PROPERTIES

• Acid pKa: 17.588478
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.448483
• LogD (pH = 7.4): 4.448483
• Log P: 4.448483
• Molar Refractivity: 76.6943 cm^3
• Polarizability: 29.96394 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - B286025

Reagent used in the production of antihypertensives

REFERENCES

• Sugai, T., et al.: Agric. Biol. Chem., 55, 293 (1991)
• Ushio, K., et al.: Enzyme Microb. Technol., 15, 222 (1991)