4-ethyl-4-methylcyclohexan-1-one

• ChemBase ID: 235711
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(CCC(=O)CC1)(CC)C
• Canonical SMILES: CCC1(C)CCC(=O)CC1
• InChI: InChI=1S/C9H16O/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3
• InChIKey: MABKONZEVCZGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-methylcyclohexan-1-one
• IUPAC Traditional name: 4-ethyl-4-methylcyclohexan-1-one
• Synonyms: 4-ethyl-4-methylcyclohexan-1-one; 4-Ethyl-4-Methylcyclohexanone

Database IDs

• CAS Number: 35155-49-8
• MDL Number: MFCD17013056
• PubChem SID: 164291621
• PubChem CID: 19084533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.519829
• LogD (pH = 7.4): 2.519829
• Log P: 2.519829
• Molar Refractivity: 41.8721 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%; 97%