3-phenylcyclohex-2-en-1-one

• ChemBase ID: 278961
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: C1(=CC(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C1CCCC(=C1)c1ccccc1
• InChI: InChI=1S/C12H12O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
• InChIKey: DIELDZAPFMXAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-phenylcyclohex-2-en-1-one
• Synonyms: 3-phenylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00029515
• PubChem SID: 164334871
• PubChem CID: 82567

CALCULATED PROPERTIES

• Acid pKa: 18.619186
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0019164
• LogD (pH = 7.4): 3.0019164
• Log P: 3.0019164
• Molar Refractivity: 53.7177 cm^3
• Polarizability: 20.57924 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%