1-cyclohexyl-2-phenylethan-1-one

• ChemBase ID: 101713
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: C(=O)(Cc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C14H18O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
• InChIKey: NHBBLULITNXPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2-phenylethan-1-one
• IUPAC Traditional name: 1-cyclohexyl-2-phenylethanone
• Synonyms: 1-cyclohexyl-2-phenyl-1-ethanone; 1-cyclohexyl-2-phenylethanone; 1-cyclohexyl-2-phenylethan-1-one

Database IDs

• CAS Number: 61259-29-8
• MDL Number: MFCD03783545
• PubChem SID: 162088260
• PubChem CID: 2794612

CALCULATED PROPERTIES

• Acid pKa: 15.570508
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.054122
• LogD (pH = 7.4): 4.054122
• Log P: 4.054122
• Molar Refractivity: 62.1189 cm^3
• Polarizability: 24.430584 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.461

Product Information

• Purity: 95%