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CAS No.: | 52517-92-7 |
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Name: | OCT-1-YN-4-OL |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C8H14O |
Molecular Weight: | 126.199 |
Synonyms: | (?à)-1-Octyn-4-ol;4-Hydroxy-1-octyne; |
Density: | 0.887 g/cm3 |
Melting Point: | -39°C (estimate) |
Boiling Point: | 204.5 °C at 760 mmHg |
Flash Point: | 134 °C |
The 1-Octyn-4-ol, with the CAS registry number 52517-92-7, is also known as AC1L2V7T. This chemical's molecular formula is C8H14O and molecular weight is 126.19616. Its IUPAC name is called oct-1-yn-4-ol.
Physical properties of 1-Octyn-4-ol: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 1.93; (3)ACD/LogD (pH 7.4): 1.93; (4)ACD/BCF (pH 5.5): 17.39; (5)ACD/BCF (pH 7.4): 17.39; (6)ACD/KOC (pH 5.5): 268.79; (7)ACD/KOC (pH 7.4): 268.79; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.452; (12)Molar Refractivity: 38.43 cm3; (13)Molar Volume: 142.2 cm3; (14)Surface Tension: 34 dyne/cm; (15)Density: 0.887 g/cm3; (16)Flash Point: 134 °C; (17)Enthalpy of Vaporization: 51.27 kJ/mol; (18)Boiling Point: 204.5 °C at 760 mmHg; (19)Vapour Pressure: 0.0631 mmHg at 25°C.
Uses of 1-Octyn-4-ol: it can be used to produce 1-(2,6-dimethoxy-pyrimidin-4-yl)-oct-1-yn-4-ol with 4-bromo-2,6-dimethoxy-pyrimidine at temperature of 20 °C. This reaction is a kind of Sonogashira coupling. It will need reagents (PPh3)2PdCl2, CuI, Et3N and solvent tetrahydrofuran with reaction time of 19 hours. The yield is about 75%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC#C)O
(2)InChI: InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h2,8-9H,3,5-7H2,1H3
(3)InChIKey: CNKOTDLNZPTGOY-UHFFFAOYSA-N