3-methyl-4-(propan-2-yl)cyclohexan-1-one

• ChemBase ID: 243507
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1(C(CC(=O)CC1)C)C(C)C
• Canonical SMILES: O=C1CCC(C(C1)C)C(C)C
• InChI: InChI=1S/C10H18O/c1-7(2)10-5-4-9(11)6-8(10)3/h7-8,10H,4-6H2,1-3H3
• InChIKey: IBFKCSXNSLCITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 4-isopropyl-3-methylcyclohexan-1-one
• Synonyms: 3-methyl-4-(propan-2-yl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD22054698
• PubChem SID: 164299417
• PubChem CID: 53907251

CALCULATED PROPERTIES

• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%