1-(3,5-dimethylcyclohexyl)ethan-1-one

• ChemBase ID: 242414
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1(C(=O)C)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CC(C1)C(=O)C
• InChI: InChI=1S/C10H18O/c1-7-4-8(2)6-10(5-7)9(3)11/h7-8,10H,4-6H2,1-3H3
• InChIKey: BYAGTDRBAUXTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylcyclohexyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethylcyclohexyl)ethanone
• Synonyms: 1-(3,5-dimethylcyclohexyl)ethan-1-one

Database IDs

• MDL Number: MFCD20404925
• PubChem SID: 164298324
• PubChem CID: 20266248

CALCULATED PROPERTIES

• Acid pKa: 19.470701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7938201
• LogD (pH = 7.4): 2.7938201
• Log P: 2.7938201
• Molar Refractivity: 46.4942 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%