4-(2,4,6-trimethylbenzoyl)benzoic acid

• ChemBase ID: 310807
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1(C(=O)c2ccc(C(=O)O)cc2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(c1c(C)cc(cc1C)C)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H16O3/c1-10-8-11(2)15(12(3)9-10)16(18)13-4-6-14(7-5-13)17(19)20/h4-9H,1-3H3,(H,19,20)
• InChIKey: QFTOOAGTYSVOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trimethylbenzoyl)benzoic acid
• IUPAC Traditional name: 4-(2,4,6-trimethylbenzoyl)benzoic acid
• Synonyms: 4-(mesitylcarbonyl)benzoic acid

Database IDs

• CAS Number: 65414-32-6
• MDL Number: MFCD00738447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8855445
• LogD (pH = 7.4): 1.3483182
• Log P: 4.630446
• Molar Refractivity: 79.0133 cm^3
• Polarizability: 29.591866 Å^3
• Polar Surface Area: 54.37 Å^2