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

• ChemBase ID: 50320
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1(CC(=O)CCC1)C(C)C
• Canonical SMILES: O=C1CCCC(C1)C(C)C
• InChI: InChI=1S/C9H16O/c1-7(2)8-4-3-5-9(10)6-8/h7-8H,3-6H2,1-2H3
• InChIKey: AFFBXUKVORMWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: 3-isopropylcyclohexan-1-one
• Synonyms: 3-Isopropylcyclohexanone

Database IDs

• CAS Number: 23396-36-3
• MDL Number: MFCD00154260
• PubChem SID: 162055083
• PubChem CID: 530253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5068011
• LogD (pH = 7.4): 2.5068011
• Log P: 2.5068011
• Molar Refractivity: 41.9456 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false