2-{bicyclo[2.2.1]heptan-2-yl}ethan-1-ol

• ChemBase ID: 243005
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C12C(CC(C1)CC2)CCO
• Canonical SMILES: OCCC1CC2CC1CC2
• InChI: InChI=1S/C9H16O/c10-4-3-9-6-7-1-2-8(9)5-7/h7-10H,1-6H2
• InChIKey: KCJSRRQHLVFCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]heptan-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{bicyclo[2.2.1]heptan-2-yl}ethanol
• Synonyms: 2-{bicyclo[2.2.1]heptan-2-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD03939169
• PubChem SID: 164298915
• PubChem CID: 3586567

CALCULATED PROPERTIES

• Acid pKa: 17.088364
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6280648
• LogD (pH = 7.4): 1.6280648
• Log P: 1.6280648
• Molar Refractivity: 41.3783 cm^3
• Polarizability: 16.468021 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%