4-benzyl-4-methylcyclohexan-1-one

• ChemBase ID: 797234
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: C1(=O)CCC(CC1)(C)Cc1ccccc1
• Canonical SMILES: O=C1CCC(CC1)(C)Cc1ccccc1
• InChI: InChI=1S/C14H18O/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
• InChIKey: QTEIPGHFGRLGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-4-methylcyclohexan-1-one
• IUPAC Traditional name: 4-benzyl-4-methylcyclohexan-1-one
• Synonyms: 4-Benzyl-4-Methylcyclohexanone

Database IDs

• CAS Number: 54889-02-0

CALCULATED PROPERTIES

• Acid pKa: 19.99727
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.653633
• LogD (pH = 7.4): 3.653633
• Log P: 3.653633
• Molar Refractivity: 61.9671 cm^3
• Polarizability: 24.352915 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%