methyl 4-(2-oxopropyl)benzoate

• ChemBase ID: 797787
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)OC)ccc(cc1)CC(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CC(=O)C
• InChI: InChI=1S/C11H12O3/c1-8(12)7-9-3-5-10(6-4-9)11(13)14-2/h3-6H,7H2,1-2H3
• InChIKey: MMLNFWPLMKLQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-oxopropyl)benzoate
• IUPAC Traditional name: methyl 4-(2-oxopropyl)benzoate
• Synonyms: 4-(2-Oxo-propyl)-benzoic acid methyl ester

Database IDs

• CAS Number: 22744-50-9

CALCULATED PROPERTIES

• Acid pKa: 15.124833
• 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: 20.344828 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%