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

• ChemBase ID: 92416
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O=C(c1ccc(cc1)C)C(c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(c1ccc(cc1)C)O
• InChI: InChI=1S/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3
• InChIKey: NBYSFWKNMLCZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,2-bis(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1,2-bis(4-methylphenyl)ethanone
• Synonyms: 4,4′-Dimethylbenzoin; 4,4'-Dimethylbenzoin 98%; 2-hydroxy-1,2-bis(4-methylphenyl)ethan-1-one; 4,4′-二甲基安息香

Database IDs

• CAS Number: 1218-89-9
• MDL Number: MFCD00008555
• PubChem SID: 162079114
• PubChem CID: 224848

CALCULATED PROPERTIES

• Acid pKa: 12.663824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6769176
• LogD (pH = 7.4): 3.6769152
• Log P: 3.6769176
• Molar Refractivity: 72.6033 cm^3
• Polarizability: 27.812193 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.377

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C16H16O2