1-(4-ethoxyphenyl)cyclopentan-1-ol

• ChemBase ID: 236638
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C1(c2ccc(cc2)OCC)(O)CCCC1
• Canonical SMILES: CCOc1ccc(cc1)C1(O)CCCC1
• InChI: InChI=1S/C13H18O2/c1-2-15-12-7-5-11(6-8-12)13(14)9-3-4-10-13/h5-8,14H,2-4,9-10H2,1H3
• InChIKey: BQHBVQOVBMOSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)cyclopentan-1-ol
• IUPAC Traditional name: 1-(4-ethoxyphenyl)cyclopentan-1-ol
• Synonyms: 1-(4-ethoxyphenyl)cyclopentan-1-ol

Database IDs

• MDL Number: MFCD17222243
• PubChem SID: 164292548
• PubChem CID: 62788713

CALCULATED PROPERTIES

• Acid pKa: 14.088637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6835034
• LogD (pH = 7.4): 2.6835032
• Log P: 2.6835034
• Molar Refractivity: 60.3885 cm^3
• Polarizability: 23.780893 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.014

Product Information

• Purity: 95%