methyl 3-(2-oxopropyl)benzoate

• ChemBase ID: 797853
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)OC)cc(ccc1)CC(=O)C
• Canonical SMILES: COC(=O)c1cccc(c1)CC(=O)C
• InChI: InChI=1S/C11H12O3/c1-8(12)6-9-4-3-5-10(7-9)11(13)14-2/h3-5,7H,6H2,1-2H3
• InChIKey: FRHNAXWWCGBMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-oxopropyl)benzoate
• IUPAC Traditional name: methyl 3-(2-oxopropyl)benzoate
• Synonyms: 3-(2-Oxo-propyl)-benzoic acid methyl ester

Database IDs

• CAS Number: 74998-19-9

CALCULATED PROPERTIES

• Acid pKa: 14.673161
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9440966
• LogD (pH = 7.4): 1.9440966
• Log P: 1.9440966
• Molar Refractivity: 52.942 cm^3
• Polarizability: 20.344868 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%