methyl 3-oxo-4-phenylbutanoate

• ChemBase ID: 287255
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: COC(=O)CC(=O)Cc1ccccc1
• Canonical SMILES: COC(=O)CC(=O)Cc1ccccc1
• InChI: InChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: DTMSEOVTDVSPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 3-oxo-4-phenylbutanoate
• Synonyms: Methyl 3-oxo-4-phenylbutanoate

Database IDs

• CAS Number: 37779-49-0
• MDL Number: MFCD03424746
• PubChem SID: 180672786
• PubChem CID: 2760261

CALCULATED PROPERTIES

• Acid pKa: 10.894417
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9787403
• LogD (pH = 7.4): 1.9786032
• Log P: 1.9787421
• Molar Refractivity: 52.0299 cm^3
• Polarizability: 20.37497 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%