1-benzylcyclopentan-1-ol

• ChemBase ID: 268804
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C1(Cc2ccccc2)(O)CCCC1
• Canonical SMILES: OC1(CCCC1)Cc1ccccc1
• InChI: InChI=1S/C12H16O/c13-12(8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
• InChIKey: ZNZISHNDYHTHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylcyclopentan-1-ol
• IUPAC Traditional name: 1-benzylcyclopentan-1-ol
• Synonyms: 1-benzylcyclopentan-1-ol

Database IDs

• MDL Number: MFCD01106286
• PubChem SID: 164324714
• PubChem CID: 564242

CALCULATED PROPERTIES

• Acid pKa: 14.666163
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.773028
• LogD (pH = 7.4): 2.773028
• Log P: 2.773028
• Molar Refractivity: 53.9317 cm^3
• Polarizability: 21.209812 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%