3-Hexyne

The 3-Hexyne, with the CAS registry number 928-49-4 and EINECS registry number 213-173-4, has the systematic name of hex-3-yne. It is a kind of clear colorless to pale yellow liquid, and belongs to the following product categories:Acetylenes; Acetylenic Hydrocarbons; Alkynes; Internal; Organic Building Blocks. And the molecular formula of the chemical is C₆H₁₀.

The characteristics of 3-Hexyne are as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.489; (4)ACD/LogD (pH 7.4): 2.489; (5)ACD/BCF (pH 5.5): 45.88; (6)ACD/BCF (pH 7.4): 45.88; (7)ACD/KOC (pH 5.5): 538.276; (8)ACD/KOC (pH 7.4): 538.276; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 27.851 cm³; (15)Molar Volume: 110.881 cm³; (16)Polarizability: 11.041×10^-24cm³; (17)Surface Tension: 25.438 dyne/cm; (18)Density: 0.741 g/cm³; (19)Enthalpy of Vaporization: 30.728 kJ/mol; (20)Boiling Point: 79.785 °C at 760 mmHg; (21)Vapour Pressure: 97.197 mmHg at 25°C.

Uses of 3-Hexyne: It can react with diazoacetic acid ethyl ester to produce 1,2-Diaethyl-3-aethoxycarbonyl-cycloprop-1-en. This reaction will need catelyst Rh₂(OAc)₄, and the menstruum CH₂Cl₂. The reaction time is 3 hours, and the yield is about 68%.

You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical Which irritates to eyes, respiratory system and skin. And it may cause lung damage if swallowed. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Keep container tightly closed and in a well-ventilated place; Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCC#CCC
(2)InChI: InChI=1/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3
(3)InChIKey: DQQNMIPXXNPGCV-UHFFFAOYAF