(1S)-1-(4,4-dimethylcyclohexyl)ethan-1-ol

• ChemBase ID: 242953
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C1(CCC(CC1)[C@@H](O)C)(C)C
• Canonical SMILES: C[C@@H](C1CCC(CC1)(C)C)O
• InChI: InChI=1S/C10H20O/c1-8(11)9-4-6-10(2,3)7-5-9/h8-9,11H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: NGXBBGBKSFZOCF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4,4-dimethylcyclohexyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4,4-dimethylcyclohexyl)ethanol
• Synonyms: (1S)-1-(4,4-dimethylcyclohexyl)ethan-1-ol

Database IDs

• MDL Number: MFCD21197483
• PubChem SID: 164298863
• PubChem CID: 65391478

CALCULATED PROPERTIES

• Acid pKa: 18.462694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5993474
• LogD (pH = 7.4): 2.5993474
• Log P: 2.5993474
• Molar Refractivity: 47.4488 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%