4,4-diphenylcyclohex-2-en-1-one

• ChemBase ID: 140633
• Molecular Formular: C18H16O
• Molecular Mass: 248.31904
• Monoisotopic Mass: 248.12011513
• SMILES: c1ccc(cc1)C1(CCC(=O)C=C1)c1ccccc1
• Canonical SMILES: O=C1CCC(C=C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H16O/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-11,13H,12,14H2
• InChIKey: LUFGFXHHSGISSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diphenylcyclohex-2-en-1-one
• IUPAC Traditional name: 4,4-diphenylcyclohex-2-en-1-one
• Synonyms: 4,4-Diphenyl-2-cyclohexen-1-one; 4,4-二苯基-2-环己烯-1-酮

Database IDs

• CAS Number: 4528-64-7
• MDL Number: MFCD00075159
• PubChem SID: 162234874; 24860639
• PubChem CID: 138280

CALCULATED PROPERTIES

• Acid pKa: 19.495647
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.340692
• LogD (pH = 7.4): 4.340692
• Log P: 4.340692
• Molar Refractivity: 89.0488 cm^3
• Polarizability: 30.137999 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: (C6H5)2C6H6(=O)

DETAILS

Sigma Aldrich - 339385

Packaging
1 g in glass bottle