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| CAS No.: | 85655-98-7 |
|---|---|
| Name: | 3-HEXYN-1,6-DIOL |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C6H10O2 |
| Molecular Weight: | 114.144 |
| Synonyms: | TIMTEC-BB SBB009092;3-HEXYN-1,6-DIOL;3-HEXYNE-1,6-DIOL |
| Density: | 1.077 g/cm3 |
| Melting Point: | 80-80.5 °C(Solv: benzene (71-43-2)) |
| Boiling Point: | 264.9 °C at 760 mmHg |
| Flash Point: | 131.8 °C |
| PSA: | 40.46000 |
| LogP: | -0.24540 |
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- Total:19 Page 1 of 1 1
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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%.
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%.
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