methyl 3-oxo-4-phenoxybutanoate

• ChemBase ID: 61997
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(C(=O)OC)C(=O)COc1ccccc1
• Canonical SMILES: COC(=O)CC(=O)COc1ccccc1
• InChI: InChI=1S/C11H12O4/c1-14-11(13)7-9(12)8-15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: QZNXCJAYODJYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-4-phenoxybutanoate
• IUPAC Traditional name: methyl 3-oxo-4-phenoxybutanoate
• Synonyms: 3-Oxo-4-phenoxy-butyric acid methyl ester

Database IDs

• MDL Number: MFCD15143170
• PubChem SID: 162027736
• PubChem CID: 5461450

CALCULATED PROPERTIES

• Acid pKa: 10.123386
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8946289
• LogD (pH = 7.4): 1.8938195
• Log P: 1.6613059
• Molar Refractivity: 53.2701 cm^3
• Polarizability: 21.078888 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false