methyl 2,4-dioxo-4-phenylbutanoate

• ChemBase ID: 41397
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C(=O)(CC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: AQYAHPDSJAFBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 2,4-dioxo-4-phenylbutanoate
• Synonyms: Methyl 2,4-dioxo-4-phenylbutanoate

Database IDs

• CAS Number: 20577-73-5
• MDL Number: MFCD00225528
• PubChem SID: 162046160
• PubChem CID: 308117

CALCULATED PROPERTIES

• Acid pKa: 9.219491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.091486
• LogD (pH = 7.4): 2.0850415
• Log P: 2.091569
• Molar Refractivity: 52.92 cm^3
• Polarizability: 20.462788 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 59 - 60 °C; 59-60°C
• Partition Coefficient: 1.045
• Hydrophobicity(logP): 1.298

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%