4-(propan-2-yloxy)cyclohexan-1-one

• ChemBase ID: 291209
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: O=C1CCC(OC(C)C)CC1
• Canonical SMILES: CC(OC1CCC(=O)CC1)C
• InChI: InChI=1S/C9H16O2/c1-7(2)11-9-5-3-8(10)4-6-9/h7,9H,3-6H2,1-2H3
• InChIKey: QVHMVEHDBXFYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)cyclohexan-1-one
• IUPAC Traditional name: 4-isopropoxycyclohexan-1-one
• Synonyms: 4-Isopropoxycyclohexanone

Database IDs

• CAS Number: 69697-46-7
• MDL Number: MFCD16658578
• PubChem SID: 180676740
• PubChem CID: 18413728

CALCULATED PROPERTIES

• Acid pKa: 18.772726
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5179852
• LogD (pH = 7.4): 1.5179852
• Log P: 1.5179852
• Molar Refractivity: 43.8355 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%