4-(benzyloxy)cyclohexan-1-one

• ChemBase ID: 161785
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1C(=O)CCC(C1)OCc1ccccc1
• Canonical SMILES: O=C1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C13H16O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
• InChIKey: FFGVIYUANJAFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)cyclohexan-1-one
• IUPAC Traditional name: 4-(benzyloxy)cyclohexan-1-one
• Synonyms: 4-(Phenylmethoxy)cyclohexanone; 4-Benzyloxycyclohexanone; 4-(BENZYLOXY)CYCLOHEXANONE

Database IDs

• CAS Number: 2987-06-6
• PubChem SID: 162255920
• PubChem CID: 10987369

CALCULATED PROPERTIES

• Acid pKa: 18.771826
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4690754
• LogD (pH = 7.4): 2.4690754
• Log P: 2.4690754
• Molar Refractivity: 59.2807 cm^3
• Polarizability: 23.250826 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

REFERENCES

• De Vleeschauwer, M.D., et al.: Bioorg. Med. Chem. Lett., 11, 1109 (2001)