3-Hexyn-2,5-diol

Reported in EPA TSCA Inventory.

The IUPAC name of 3-Hexyne-2,5-diol is (2S,5S)-hex-3-yne-2,5-diol. With the CAS registry number 3031-66-1, it is also named as Hexyne-3-diol-2,5. The product's categories are Acetylenes; Acetylenic Alcohols & Their Derivatives; Alcohols; Monomers; Polymer Science. It is light yellow liquid which is chemically active and can react with a variety of substances. Additionally, this chemical should be sealed in the container and stored in the cool and dry place. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.3; (8)ACD/KOC (pH 7.4): 14.3; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.49; (13)Molar Refractivity: 30.83 cm³; (14)Molar Volume: 106.6 cm³; (15)Polarizability: 12.22×10^-24 cm³; (16)Surface Tension: 45.6 dyne/cm; (17)Enthalpy of Vaporization: 53.3 kJ/mol; (18)Vapour Pressure: 0.0215 mmHg at 25°C; (19)Exact Mass: 114.06808; (20)MonoIsotopic Mass: 114.06808; (21)Topological Polar Surface Area: 40.5; (22)Heavy Atom Count: 8; (23)Complexity: 105; (24)Defined Atom StereoCenter Count: 2.

Uses of 3-Hexyne-2,5-diol: It is used in semi-bright nickel plating. And it can react with chloro-trimethyl-silane to get 5-trimethylsilanyloxy-hex-3-yn-2-ol. This reaction needs reagent Et₃N and solvent benzene at temperature of 50 °C. The yield is 90 %.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:OC(C#CC(O)C)C
2. InChI:InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3 
3. InChIKey:KDOWHHULNTXTNS-UHFFFAOYAC

The following are the toxicity data which has been tested.