methyl 2-oxo-4-phenylbutanoate

• ChemBase ID: 78519
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O=C(CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C11H12O3/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: DMZGURNRYOUAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 2-oxo-4-phenylbutanoate
• Synonyms: 2-Oxo-4-phenylbutyric acid methyl ester; Methyl 2-oxo-4-phenylbutanoate

Database IDs

• CAS Number: 83402-87-3
• MDL Number: MFCD08056218
• PubChem SID: 162043285
• PubChem CID: 11805548

CALCULATED PROPERTIES

• Acid pKa: 17.615944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7240098
• LogD (pH = 7.4): 2.7240098
• Log P: 2.7240098
• Molar Refractivity: 52.0817 cm^3
• Polarizability: 20.375963 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable