Product Name

  • Name

    3-HEXYN-1,6-DIOL

  • EINECS
  • CAS No. 85655-98-7
  • Article Data7
  • CAS DataBase
  • Density 1.077 g/cm3
  • Solubility
  • Melting Point 80-80.5 °C(Solv: benzene (71-43-2))
  • Formula C6H10O2
  • Boiling Point 264.9 °C at 760 mmHg
  • Molecular Weight 114.144
  • Flash Point 131.8 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 85655-98-7 (3-HEXYN-1,6-DIOL)
  • Hazard Symbols
  • Synonyms TIMTEC-BB SBB009092;3-HEXYN-1,6-DIOL;3-HEXYNE-1,6-DIOL
  • PSA 40.46000
  • LogP -0.24540

3-Hexyne-1,6-diol Specification

The 3-Hexyne-1,6-diol has CAS registry number 85655-98-7. This chemical's molecular formula is C6H10O2 and molecular weight is 114.14. What's more, its systematic name is hex-3-yne-1,6-diol.

Physical properties of 3-Hexyne-1,6-diol are: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 18.46 Å2; (7)Index of Refraction: 1.495; (8)Molar Refractivity: 30.92 cm3; (9)Molar Volume: 105.8 cm3; (10)Polarizability: 12.25×10-24cm3; (11)Surface Tension: 50.6 dyne/cm; (12)Density: 1.077 g/cm3; (13)Flash Point: 131.8 °C; (14)Enthalpy of Vaporization: 58.39 kJ/mol; (15)Boiling Point: 264.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00131 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-tetrahydropyran-2-yloxy-hex-3-yn-1-ol. This reaction will need reagent H2SO4 and solvent methanol. The yield is about 70%.

3-Hexyne-1,6-diol can be prepared by 6-tetrahydropyran-2-yloxy-hex-3-yn-1-ol

Uses of 3-Hexyne-1,6-diol: it can be used to produce methanesulfonic acid 6-methanesulfonyloxy-hex-3-ynyl ester at the temperature of 0°C. It will need reagent triethylamine and solvents diethyl ether, tetrahydrofuran with the reaction time of 225 min. The yield is about 67.7%.

3-Hexyne-1,6-diol can be used to produce methanesulfonic acid 6-methanesulfonyloxy-hex-3-ynyl ester at the temperature of 0°C

You can still convert the following datas into molecular structure:
(1)SMILES: OCCC#CCCO
(2)Std. InChI: InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h7-8H,3-6H2
(3)Std. InChIKey: ITLHEQKODIKDEM-UHFFFAOYSA-N

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