ethyl 3-oxo-2-phenylpropanoate

• ChemBase ID: 797831
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(C(C=O)c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)C=O
• InChI: InChI=1S/C11H12O3/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3
• InChIKey: NLEKOKANBOZZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2-phenylpropanoate
• IUPAC Traditional name: ethyl 3-oxo-2-phenylpropanoate
• Synonyms: 3-Oxo-2-phenyl-propionic acid ethyl ester

Database IDs

• CAS Number: 17838-69-6

CALCULATED PROPERTIES

• Acid pKa: 8.513938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6893388
• LogD (pH = 7.4): 1.6576098
• Log P: 1.6897588
• Molar Refractivity: 52.2496 cm^3
• Polarizability: 20.373133 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%