2-(4-octylphenyl)ethan-1-ol

• ChemBase ID: 175824
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: c1c(ccc(c1)CCCCCCCC)CCO
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCO
• InChI: InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17/h9-12,17H,2-8,13-14H2,1H3
• InChIKey: BUVAWTAMOZOVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-octylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-octylphenyl)ethanol
• Synonyms: 4-Octyl-benzeneethanol; 2-(4-Octylphenyl)ethanol

Database IDs

• CAS Number: 162358-05-6
• PubChem SID: 164231734
• PubChem CID: 11310876

CALCULATED PROPERTIES

• Acid pKa: 15.899193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1199594
• LogD (pH = 7.4): 5.1199594
• Log P: 5.1199594
• Molar Refractivity: 74.8771 cm^3
• Polarizability: 29.254793 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Hexane
• Apperance: Oil