2-ethyl-4-methylcyclohexan-1-one

• ChemBase ID: 246086
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(=O)C(CC(CC1)C)CC
• Canonical SMILES: CCC1CC(C)CCC1=O
• InChI: InChI=1S/C9H16O/c1-3-8-6-7(2)4-5-9(8)10/h7-8H,3-6H2,1-2H3
• InChIKey: JLDKNBCKXFZIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methylcyclohexan-1-one
• IUPAC Traditional name: 2-ethyl-4-methylcyclohexan-1-one
• Synonyms: 2-ethyl-4-methylcyclohexan-1-one

Database IDs

• MDL Number: MFCD16091208
• PubChem SID: 164301996
• PubChem CID: 21759780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7627683
• LogD (pH = 7.4): 2.7627683
• Log P: 2.7627683
• Molar Refractivity: 41.9715 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%