1-[4-(1-hydroxycyclohexyl)buta-1,3-diyn-1-yl]cyclohexan-1-ol

• ChemBase ID: 302287
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: C1CCC(CC1)(C#CC#CC1(CCCCC1)O)O
• Canonical SMILES: OC1(CCCCC1)C#CC#CC1(O)CCCCC1
• InChI: InChI=1S/C16H22O2/c17-15(9-3-1-4-10-15)13-7-8-14-16(18)11-5-2-6-12-16/h17-18H,1-6,9-12H2
• InChIKey: KJOFBMLTQUHDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-hydroxycyclohexyl)buta-1,3-diyn-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[4-(1-hydroxycyclohexyl)buta-1,3-diyn-1-yl]cyclohexan-1-ol
• Synonyms: 1,4-Bis(1-hydroxycyclohexyl)-1,3-butadiyne; 1,4-双(1-羟基环己基)-1,3-丁二炔

Database IDs

• CAS Number: 5768-10-5
• MDL Number: MFCD00021401
• Beilstein Number: 1246867

CALCULATED PROPERTIES

• Acid pKa: 15.246237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1850874
• LogD (pH = 7.4): 3.1850874
• Log P: 3.1850874
• Molar Refractivity: 73.488 cm^3
• Polarizability: 27.783226 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175°C

Safety Information

• RTECS: GV8650000
• TSCA Listed: 否

Product Information

• Purity: 98+%