2,6-diphenylcyclohexan-1-one

• ChemBase ID: 146457
• Molecular Formular: C18H18O
• Molecular Mass: 250.33492
• Monoisotopic Mass: 250.1357652
• SMILES: c1ccc(cc1)C1CCCC(C1=O)c1ccccc1
• Canonical SMILES: O=C1C(CCCC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2
• InChIKey: JHMUMWBKYPMOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diphenylcyclohexan-1-one
• IUPAC Traditional name: 2,6-diphenylcyclohexan-1-one
• Synonyms: 2,6-Diphenylcyclohexanone, mixture of cis and trans; 2,6-二苯基环己酮，顺反异构体混合物

Database IDs

• CAS Number: 37904-84-0
• MDL Number: MFCD00192105
• PubChem SID: 162240653; 24866586
• PubChem CID: 619480

CALCULATED PROPERTIES

• Acid pKa: 15.820739
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.841775
• LogD (pH = 7.4): 4.841775
• Log P: 4.841775
• Molar Refractivity: 77.5864 cm^3
• Polarizability: 30.371204 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (C6H5)2C6H8(=O)

DETAILS

Sigma Aldrich - 424714

Packaging
1 g in glass bottle