ethyl 2-methyl-3-oxo-3-phenylpropanoate

• ChemBase ID: 294307
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(OCC)C(C)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccccc1)C
• InChI: InChI=1S/C12H14O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: RAWGHPXIJSCHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-oxo-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-methyl-3-oxo-3-phenylpropanoate
• Synonyms: Ethyl 2-methyl-3-oxo-3-phenylpropanoate

Database IDs

• CAS Number: 10488-87-6
• PubChem SID: 180679838
• PubChem CID: 139166

CALCULATED PROPERTIES

• Acid pKa: 11.433645
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4688096
• LogD (pH = 7.4): 2.4687703
• Log P: 2.46881
• Molar Refractivity: 56.8971 cm^3
• Polarizability: 22.19418 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%