3-benzylcyclohexan-1-one

• ChemBase ID: 50318
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(=O)CC(Cc2ccccc2)CCC1
• Canonical SMILES: O=C1CCCC(C1)Cc1ccccc1
• InChI: InChI=1S/C13H16O/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: HAGFSCDMVBLDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylcyclohexan-1-one
• IUPAC Traditional name: 3-benzylcyclohexan-1-one
• Synonyms: 3-Benzylcyclohexanone

Database IDs

• MDL Number: MFCD13562925
• PubChem SID: 162055081
• PubChem CID: 582539

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: 22.585346 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false