1,2-bis(4-methylphenyl)ethan-1-one

• ChemBase ID: 277825
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: C(=O)(c1ccc(cc1)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H16O/c1-12-3-7-14(8-4-12)11-16(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
• InChIKey: VQZHHGTXTKDMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11210880
• PubChem SID: 164333735
• PubChem CID: 12503900

CALCULATED PROPERTIES

• Acid pKa: 16.55397
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.392076
• LogD (pH = 7.4): 4.392076
• Log P: 4.392076
• Molar Refractivity: 71.2651 cm^3
• Polarizability: 27.238804 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 4.347

Product Information

• Purity: 95%