2-cyclopentyl-1-phenylethan-1-ol

• ChemBase ID: 248634
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(CC1CCCC1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C13H18O/c14-13(10-11-6-4-5-7-11)12-8-2-1-3-9-12/h1-3,8-9,11,13-14H,4-7,10H2
• InChIKey: PQNHZPZKBSINCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-phenylethan-1-ol
• IUPAC Traditional name: 2-cyclopentyl-1-phenylethanol
• Synonyms: 2-cyclopentyl-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD12786909
• PubChem SID: 164304544
• PubChem CID: 15629098

CALCULATED PROPERTIES

• Acid pKa: 14.4759655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3019927
• LogD (pH = 7.4): 3.3019927
• Log P: 3.3019927
• Molar Refractivity: 58.3661 cm^3
• Polarizability: 23.131935 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.504

Product Information

• Purity: 95%