1,2,6-Hexanetriol

Reported in EPA TSCA Inventory.

The IUPAC name of 1,2,6-Hexanetriol is hexane-1,2,6-triol. With the CAS registry number 106-69-4, it is also named as 1,2,6-Trihydroxyhexane. The product's categories are industrial / fine chemicals. In addition, it is clear light yellow coloured, viscous liquid which is miscible with water, lower aliphatic alcohols, glycerol, partly soluble in acetone, and insoluble in benzene and ethyl acetate. This chemical is stable, combustible and incompatible with strong oxidizing agents, acid anhydrides, acid chlorides. Furthermore, people should avoid contact with skin and eyes. 1,2,6-Hexanetriol can be obtained by acrolein dimer through hydrolysis and hydrogenation.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -1.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.65; (8)ACD/KOC (pH 7.4): 2.65; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.483; (13)Molar Refractivity: 34.4 cm³; (14)Molar Volume: 120.4 cm³; (15)Polarizability: 13.64×10^-24 cm³; (16)Surface Tension: 48.8 dyne/cm; (17)Enthalpy of Vaporization: 65.48 kJ/mol; (18)Vapour Pressure: 2.12E-05 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 134.094294; (21)MonoIsotopic Mass: 134.094294; (22)Topological Polar Surface Area: 60.7; (23)Heavy Atom Count: 9.

Uses of 1,2,6-Hexanetriol: It is used as solvent and coupling agent for polyamide resin plasticizer, wetting agent of tobacco and special hydraulic fluid. And it is also used as raw material in the production of alkyd resins, celluloid, polyurethane and synthetic rubber. In addition, it reacts with isocyanatobenzene to get 1-O-(phenylcarbamoyl)-1,2,6-hexanetriol. This reaction needs reagent Zn naphthenate and solvent dimethylformamide. The reaction time is 1 hours. The yield is 80%.


 

People can use the following data to convert to the molecule structure.
1. SMILES: OCCCCC(O)CO;
2. InChI: InChI=1/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2.

The following are the toxicity data which has been tested.