1,3-bis(4-methylphenyl)propan-2-one

• ChemBase ID: 278542
• Molecular Formular: C17H18O
• Molecular Mass: 238.32422
• Monoisotopic Mass: 238.1357652
• SMILES: C(=O)(Cc1ccc(cc1)C)Cc1ccc(cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H18O/c1-13-3-7-15(8-4-13)11-17(18)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: PUZVMWHVUCLWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-methylphenyl)propan-2-one
• IUPAC Traditional name: 1,3-bis(4-methylphenyl)propan-2-one
• Synonyms: 1,3-bis(4-methylphenyl)propan-2-one

Database IDs

• MDL Number: MFCD11919450
• PubChem SID: 164334452
• PubChem CID: 12420214

CALCULATED PROPERTIES

• Acid pKa: 15.244423
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.801802
• LogD (pH = 7.4): 4.801802
• Log P: 4.801802
• Molar Refractivity: 75.721 cm^3
• Polarizability: 29.105833 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 4.196

Product Information

• Purity: 95%