1,4-diphenylbutan-1-one

• ChemBase ID: 302432
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: c1ccc(cc1)CCCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2
• InChIKey: GBUMEGLMTNAXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diphenylbutan-1-one
• IUPAC Traditional name: 1,4-diphenylbutan-1-one
• Synonyms: gamma-Phenylbutyrophenone; 1,4-Diphenyl-1-butanone; 1,4-联苯基-1-丁酮

Database IDs

• CAS Number: 5407-91-0
• EC Number: 226-471-4
• MDL Number: MFCD00022005

CALCULATED PROPERTIES

• Acid pKa: 16.785206
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2543707
• LogD (pH = 7.4): 4.2543707
• Log P: 4.2543707
• Molar Refractivity: 70.3847 cm^3
• Polarizability: 27.40271 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C
• Boiling Point: 180°C/8mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%