(4-methylcyclohexyl)(2-methylphenyl)methanone

• ChemBase ID: 273616
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: C(=O)(c1c(C)cccc1)C1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C15H20O/c1-11-7-9-13(10-8-11)15(16)14-6-4-3-5-12(14)2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: NUFYZNGYEULLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylcyclohexyl)(2-methylphenyl)methanone
• IUPAC Traditional name: (4-methylcyclohexyl)(2-methylphenyl)methanone
• Synonyms: (4-methylcyclohexyl)(2-methylphenyl)methanone

Database IDs

• MDL Number: MFCD16125092
• PubChem SID: 164329526
• PubChem CID: 52211484

CALCULATED PROPERTIES

• Acid pKa: 18.160612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.444836
• LogD (pH = 7.4): 4.444836
• Log P: 4.444836
• Molar Refractivity: 67.2528 cm^3
• Polarizability: 26.17779 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.63

Product Information

• Purity: 95%