4,4-diphenylbutan-2-one

• ChemBase ID: 295304
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: c1(ccccc1)C(CC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16O/c1-13(17)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
• InChIKey: FPHXYKLKNOEKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diphenylbutan-2-one
• IUPAC Traditional name: 4,4-diphenylbutan-2-one
• Synonyms: 4,4-Diphenyl-2-butanone; 4,4-二苯基丁-2-酮

Database IDs

• CAS Number: 5409-60-9
• EC Number: 226-482-4
• MDL Number: MFCD00017619
• PubChem SID: 180680835
• PubChem CID: 79421

CALCULATED PROPERTIES

• Acid pKa: 19.50237
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8060114
• LogD (pH = 7.4): 3.8060114
• Log P: 3.8060114
• Molar Refractivity: 70.1613 cm^3
• Polarizability: 27.421242 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%