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

• ChemBase ID: 110067
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCC(CC)C(O)C1CCCCC1O
• Canonical SMILES: CCC(C(C1CCCCC1O)O)CC
• InChI: InChI=1S/C12H24O2/c1-3-9(4-2)12(14)10-7-5-6-8-11(10)13/h9-14H,3-8H2,1-2H3
• InChIKey: PKYNNTVDTHYWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1-hydroxybutyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(2-ethyl-1-hydroxybutyl)cyclohexan-1-ol
• Synonyms: 2-(α-HYDROXY-β-ETHYLBUTYL)CYCLOHEXANOL

Database IDs

• CAS Number: 6628-30-4
• PubChem SID: 162095560
• PubChem CID: 246925

CALCULATED PROPERTIES

• Acid pKa: 14.423275
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.443752
• LogD (pH = 7.4): 2.443752
• Log P: 2.443752
• Molar Refractivity: 58.1934 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213608

MP Biomedicals Rare Chemical collection