methyl 4-oxo-4-phenylbutanoate

• ChemBase ID: 109506
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: COC(=O)CCC(=O)c1ccccc1
• Canonical SMILES: COC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C11H12O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: XVRCVKWYKYJEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 4-oxo-4-phenylbutanoate
• Synonyms: METHYL 3-BENZOYLPROPIONATE; 3-Benzoylpropionic acid methyl ester; Methyl 3-benzoylpropionate; methyl 4-oxo-4-phenylbutanoate; 3-苯基丙酸甲酯

Database IDs

• CAS Number: 25333-24-8
• MDL Number: MFCD00014906
• Beilstein Number: 2211627
• PubChem SID: 162095301
• PubChem CID: 141190

CALCULATED PROPERTIES

• Acid pKa: 13.614018
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5016501
• LogD (pH = 7.4): 1.5016499
• Log P: 1.5016501
• Molar Refractivity: 52.1232 cm^3
• Polarizability: 20.356314 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-174°C/10mm
• Refractive Index: 1.5240
• Hydrophobicity(logP): 1.729

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05211336

MP Biomedicals Rare Chemical collection