2-cyclohexylcyclohexan-1-one

• ChemBase ID: 110224
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: O=C1CCCCC1C1CCCCC1
• Canonical SMILES: O=C1CCCCC1C1CCCCC1
• InChI: InChI=1S/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h10-11H,1-9H2
• InChIKey: UOBQDYFTAJKQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylcyclohexan-1-one
• IUPAC Traditional name: 1,1'-bicyclohexyl -2-one
• Synonyms: 2-CYCLOHEXYLCYCLOHEXANONE

Database IDs

• CAS Number: 90-42-6
• EC Number: 201-991-4
• PubChem SID: 162095421
• PubChem CID: 7016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6327484
• LogD (pH = 7.4): 3.6327484
• Log P: 3.6327484
• Molar Refractivity: 53.9723 cm^3
• Polarizability: 21.45172 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DT7400000