1-[4-(cyclohexyloxy)phenyl]ethan-1-one

• ChemBase ID: 272460
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C(=O)(c1ccc(OC2CCCCC2)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)OC1CCCCC1
• InChI: InChI=1S/C14H18O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3
• InChIKey: GJGQLSSWYVCCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclohexyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclohexyloxy)phenyl]ethanone
• Synonyms: 1-[4-(cyclohexyloxy)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD02967771
• PubChem SID: 164328370
• PubChem CID: 1684505

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1724925
• Log P: 3.1724925
• Molar Refractivity: 63.9382 cm^3
• Polarizability: 25.060783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.27259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1724925

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%