5-METHYL-1-HEXYN-3-OL

The 1-Hexyn-3-ol, 5-methyl-, with the CAS registry number of 61996-79-0, is also known as 5-Methyl-1-hexyn-3-ol. It belongs to the product categories of Acetylenes; Acetylenic Alcohols & Their Derivatives. This chemical's molecular formula is C₇H₁₂O and molecular weight is 112.17. What's more, its IUPAC name is 5-Methylhex-1-yn-3-ol. Besides, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated. Meanwhile, and it should be avoided contact with oxidant, moisture, ignition source.

Physical properties about the 1-Hexyn-3-ol, 5-methyl- are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 6.55; (6)ACD/BCF (pH 7.4): 6.55; (7)ACD/KOC (pH 5.5): 133.6; (8)ACD/KOC (pH 7.4): 133.6; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 33.75 cm³; (15)Molar Volume: 126.1 cm³; (16)Surface Tension: 32.5 dyne/cm; (17)Density: 0.889 g/cm³; (18)Flash Point: 50.1 °C; (19)Enthalpy of Vaporization: 45.5 kJ/mol; (20)Boiling Point: 153.8 °C at 760 mmHg; (21)Vapour Pressure: 1.21 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Ethynylmagnesium bromide with 3-Methyl-butyraldehyde. The reaction needs solvent Tetrahydrofuran. The reaction temperature is 0 °C. The yield is about 67 %.

Uses: it is used to produce other chemicals. For example, it is used to produce Acetic acid-(1-isobutyl-prop-2-ynyl ester). This reaction needs reagent 4-Dimethylaminopyridine. Meanwhile, it needs solvent Pyridine. The yield is about 58 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is flammable. In addition, It is hrmful if swallowed. In addition, keep away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1) SMILES: C#CC(O)CC(C)C
(2) InChI: InChI=1/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3
(3) InChIKey: NTNUBJHPRAMQPC-UHFFFAOYAK