1-(4-cyclohexylphenyl)-2-methylpropan-1-one

• ChemBase ID: 78567
• Molecular Formular: C16H22O
• Molecular Mass: 230.34528
• Monoisotopic Mass: 230.16706532
• SMILES: O=C(c1ccc(cc1)C1CCCCC1)C(C)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C16H22O/c1-12(2)16(17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3
• InChIKey: NTYVIEOSHAUDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclohexylphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-cyclohexylphenyl)-2-methylpropan-1-one
• Synonyms: 1-(4-Cyclohexylphenyl)-2-methylpropan-1-one 97+%

Database IDs

• MDL Number: MFCD01098369
• PubChem SID: 162043330
• PubChem CID: 4082762

CALCULATED PROPERTIES

• Acid pKa: 17.319563
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.889405
• LogD (pH = 7.4): 4.889405
• Log P: 4.889405
• Molar Refractivity: 71.8538 cm^3
• Polarizability: 28.021263 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant