1-(4-cyclohexylphenyl)propan-1-one

• ChemBase ID: 27481
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: c1(C(=O)CC)ccc(cc1)C1CCCCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C15H20O/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3
• InChIKey: FDXQBKHOYXKTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclohexylphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-cyclohexylphenyl)propan-1-one
• Synonyms: 1-(4-Cyclohexylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD02245138
• PubChem SID: 160990788
• PubChem CID: 1226260

CALCULATED PROPERTIES

• Acid pKa: 16.794626
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3464184
• LogD (pH = 7.4): 4.3464184
• Log P: 4.3464184
• Molar Refractivity: 67.2793 cm^3
• Polarizability: 26.175077 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false