(3-methylcyclohexyl)(2-methylphenyl)methanone

• ChemBase ID: 273933
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: C(=O)(c1c(C)cccc1)C1CC(CCC1)C
• Canonical SMILES: CC1CCCC(C1)C(=O)c1ccccc1C
• InChI: InChI=1S/C15H20O/c1-11-6-5-8-13(10-11)15(16)14-9-4-3-7-12(14)2/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
• InChIKey: YVACPWCVELGCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylcyclohexyl)(2-methylphenyl)methanone
• IUPAC Traditional name: (3-methylcyclohexyl)(2-methylphenyl)methanone
• Synonyms: (3-methylcyclohexyl)(2-methylphenyl)methanone

Database IDs

• MDL Number: MFCD16124862
• PubChem SID: 164329843
• PubChem CID: 54592977

CALCULATED PROPERTIES

• Acid pKa: 18.081562
• 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: 26.177788 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%