1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol

• ChemBase ID: 106748
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: OC1(CCCCC1)C#CC1(O)CCCCC1
• Canonical SMILES: OC1(CCCCC1)C#CC1(O)CCCCC1
• InChI: InChI=1S/C14H22O2/c15-13(7-3-1-4-8-13)11-12-14(16)9-5-2-6-10-14/h15-16H,1-10H2
• InChIKey: YMAIXWWPLZFJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol
• Synonyms: 1,1'-ETHYNYLENE-bis-CYCLOHEXANOL; Bis(1-hydroxycyclohexyl)acetylene; 1,1'-Ethynylenedicyclohexanol; 1,2-二(1,1'-二环己醇基)乙炔

Database IDs

• CAS Number: 78-54-6
• MDL Number: MFCD00021400
• PubChem SID: 162093021
• PubChem CID: 94825

CALCULATED PROPERTIES

• Acid pKa: 12.895689
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7112434
• LogD (pH = 7.4): 2.711242
• Log P: 2.7112434
• Molar Refractivity: 64.9246 cm^3
• Polarizability: 25.197025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05201296

MP Biomedicals Rare Chemical collection