4-benzylcyclohexan-1-one

• ChemBase ID: 241737
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(=O)CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H16O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: DTEOFISCGXWYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylcyclohexan-1-one
• IUPAC Traditional name: 4-benzylcyclohexan-1-one
• Synonyms: 4-benzylcyclohexan-1-one

Database IDs

• MDL Number: MFCD13176352
• PubChem SID: 164297647
• PubChem CID: 10655235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.353586
• LogD (pH = 7.4): 3.353586
• Log P: 3.353586
• Molar Refractivity: 57.492 cm^3
• Polarizability: 22.506905 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%