ethyl 3-oxo-4-phenylbutanoate

• ChemBase ID: 294415
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(OCC)CC(=O)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)Cc1ccccc1
• InChI: InChI=1S/C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: BOZNWXQZCYZCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-phenylbutanoate
• IUPAC Traditional name: ethyl 3-oxo-4-phenylbutanoate
• Synonyms: Ethyl 3-oxo-4-phenylbutanoate; 3-Oxo-4-phenyl-butyric acid ethyl ester

Database IDs

• CAS Number: 718-08-1
• PubChem SID: 180679946
• PubChem CID: 225855

CALCULATED PROPERTIES

• Acid pKa: 10.584963
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3355465
• LogD (pH = 7.4): 2.3352668
• Log P: 2.33555
• Molar Refractivity: 56.7785 cm^3
• Polarizability: 22.213655 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%