4-phenylcyclohexan-1-one

• ChemBase ID: 89459
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: O=C1CCC(c2ccccc2)CC1
• Canonical SMILES: O=C1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylcyclohexan-1-one
• IUPAC Traditional name: cyclohexanone, 4-phenyl-
• Synonyms: 4-Phenylcyclohexan-1-one 98%; 4-Phenylcyclohexanone; 4-phenylcyclohexanone; 4-苯基环己酮

Database IDs

• CAS Number: 4894-75-1
• EC Number: 225-517-0
• MDL Number: MFCD00001641
• Beilstein Number: 2045904
• PubChem SID: 24851745; 162076339
• PubChem CID: 78605

CALCULATED PROPERTIES

• Acid pKa: 19.830477
• 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: 20.738705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C(lit.); 76-77°C; 78-82°C
• Boiling Point: 158-160°C/16mm; 158-160°C/12mm
• Flash Point: >100°C; >100°C(212°F); 100 °C; 212 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 95+%; 98+%
• Linear Formula: C6H5C6H9(=O)

DETAILS

Sigma Aldrich - 196231

Packaging
10, 50 g in glass bottle