1-ethynyl-2,2,6-trimethylcyclohexan-1-ol

• ChemBase ID: 295663
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: CC1CCCC(C1(C#C)O)(C)C
• Canonical SMILES: C#CC1(O)C(C)CCCC1(C)C
• InChI: InChI=1S/C11H18O/c1-5-11(12)9(2)7-6-8-10(11,3)4/h1,9,12H,6-8H2,2-4H3
• InChIKey: PQQOQXUYGRGYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2,2,6-trimethylcyclohexan-1-ol
• IUPAC Traditional name: 1-ethynyl-2,2,6-trimethylcyclohexan-1-ol
• Synonyms: 1-Ethynyl-2,2,6-trimethylcyclohexanol, (E)+(Z); 1-乙炔基-2,2,6-三甲基环己醇, (E)+(Z)

Database IDs

• CAS Number: 41613-59-6
• MDL Number: MFCD00798600
• PubChem SID: 180681194
• PubChem CID: 117290

CALCULATED PROPERTIES

• Acid pKa: 18.08806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5404916
• LogD (pH = 7.4): 2.5404918
• Log P: 2.5404918
• Molar Refractivity: 50.0866 cm^3
• Polarizability: 19.788677 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4790

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%