ethyl 3-oxo-4-phenoxybutanoate

• ChemBase ID: 306530
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(C(=O)OCC)C(=O)COc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)COc1ccccc1
• InChI: InChI=1S/C12H14O4/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
• InChIKey: SEZPICVFXSJZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-phenoxybutanoate
• IUPAC Traditional name: ethyl 3-oxo-4-phenoxybutanoate
• Synonyms: ethyl 3-oxo-4-phenoxybutanoate

Database IDs

• CAS Number: 41051-18-7
• MDL Number: MFCD20502456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.251428
• LogD (pH = 7.4): 2.2499163
• Log P: 2.0181139
• Molar Refractivity: 58.0187 cm^3
• Polarizability: 22.912302 Å^3
• Polar Surface Area: 52.6 Å^2