2,4,4-trimethylcyclohexan-1-one

• ChemBase ID: 286455
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(=O)C(CC(CC1)(C)C)C
• Canonical SMILES: O=C1CCC(CC1C)(C)C
• InChI: InChI=1S/C9H16O/c1-7-6-9(2,3)5-4-8(7)10/h7H,4-6H2,1-3H3
• InChIKey: JEANOXXXGPLTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethylcyclohexan-1-one
• IUPAC Traditional name: 2,4,4-trimethylcyclohexan-1-one
• Synonyms: 2,4,4-trimethylcyclohexan-1-one

Database IDs

• MDL Number: MFCD01752245
• PubChem SID: 180671986
• PubChem CID: 102771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6182468
• LogD (pH = 7.4): 2.6182468
• Log P: 2.6182468
• Molar Refractivity: 41.8456 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%