3-phenylcyclohexan-1-one

• ChemBase ID: 50321
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: C1(CC(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C12H14O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
• InChIKey: CJAUDSQXFVZPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcyclohexan-1-one
• IUPAC Traditional name: 3-phenylcyclohexan-1-one
• Synonyms: 3-Phenylcyclohexanone

Database IDs

• CAS Number: 20795-53-3
• MDL Number: MFCD00209998
• PubChem SID: 162055084
• PubChem CID: 273661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9090173
• LogD (pH = 7.4): 2.9090173
• Log P: 2.9090173
• Molar Refractivity: 52.891 cm^3
• Polarizability: 20.738646 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%