2-(1-hydroxybutyl)cyclohexan-1-ol

• ChemBase ID: 109774
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCC(O)C1CCCCC1O
• Canonical SMILES: CCCC(C1CCCCC1O)O
• InChI: InChI=1S/C10H20O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h8-12H,2-7H2,1H3
• InChIKey: QWTGFHHCNFIYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxybutyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(1-hydroxybutyl)cyclohexan-1-ol
• Synonyms: 2-(α-HYDROXYBUTYL) CYCLOHEXANOL

Database IDs

• CAS Number: 6972-55-0
• PubChem SID: 162088943
• PubChem CID: 97962

CALCULATED PROPERTIES

• Acid pKa: 14.569178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6342105
• LogD (pH = 7.4): 1.6342105
• Log P: 1.6342105
• Molar Refractivity: 49.1208 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212539

MP Biomedicals Rare Chemical collection