1,3-diphenylbutan-1-one

• ChemBase ID: 295630
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: CC(CC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H16O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
• InChIKey: GIVFXLVPKFXTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylbutan-1-one
• IUPAC Traditional name: 1,3-diphenylbutan-1-one
• Synonyms: Phenyl 2-phenylpropyl ketone; 1,3-Diphenyl-1-butanone; 1,3-联苯基-1-丁酮

Database IDs

• CAS Number: 1533-20-6
• MDL Number: MFCD00026345
• PubChem SID: 180681161
• PubChem CID: 137065

CALCULATED PROPERTIES

• Acid pKa: 17.364922
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.096821
• LogD (pH = 7.4): 4.096821
• Log P: 4.096821
• Molar Refractivity: 70.3323 cm^3
• Polarizability: 27.40215 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%