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Cas Database |
| Name |
1,2,6-Hexanetriol |
EINECS | 203-424-6 |
| CAS No. | 106-69-4 | Density | 1.113 g/cm3 |
| PSA | 60.69000 | LogP | -0.49780 |
| Solubility | miscible with water | Melting Point |
25-32 °C |
| Formula | C6H14O3 | Boiling Point | 323.1 °C at 760 mmHg |
| Molecular Weight | 134.175 | Flash Point | 165.5 °C |
| Transport Information | N/A | Appearance | clear light yellow coloured, viscous liquid |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,2,6-Trihydroxyhexane;NSC 404957; |
Article Data | 46 |
1,2,6-Hexanetriol Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: 5-Hexen-1-ol With formic acid; water; dihydrogen peroxide at 20 - 58℃; for 4h; Stage #2: With methanol; Marlon-AS3 at 60 - 70℃; under 760.051 Torr; for 4h; Product distribution / selectivity; | 92% |
| Stage #1: 5-Hexen-1-ol With formic acid; water; dihydrogen peroxide at 20 - 58℃; for 4h; Stage #2: With butan-1-ol; Marlon-AS3 at 125 - 130℃; for 5h; Product distribution / selectivity; | |
| Stage #1: 5-Hexen-1-ol With formic acid; water; dihydrogen peroxide at 20 - 58℃; for 4h; Stage #2: With ethanol; hexane-1-sulfonic acid Product distribution / selectivity; | |
| Stage #1: 5-Hexen-1-ol With formic acid; water; dihydrogen peroxide at 20 - 58℃; for 4h; Stage #2: With ethanol; dodecansulfonic acid Product distribution / selectivity; | |
| Stage #1: 5-Hexen-1-ol With formic acid; water; dihydrogen peroxide at 20 - 58℃; for 4h; Stage #2: With methanol; sulfuric acid Product distribution / selectivity; |
- 67-47-0
5-hydroxymethyl-2-furfuraldehyde
A
- 104-80-3, 1122-89-0, 2144-40-3, 81370-88-9, 81370-89-0
tetrahydrofuran-2,5-dimethanol
B
- 106-69-4
hexane-1,2,6-triol
C
- 10299-30-6
hexane-1,2,5-triol
D
- 20221-50-5, 24211-51-6, 122923-46-0, 5581-21-5
1,2,5,6-hexanetetrol
| Conditions | Yield |
|---|---|
| With water; hydrogen In butan-1-ol at 129.84℃; under 20686.5 Torr; for 12h; Mechanism; Reagent/catalyst; Time; Solvent; pH-value; Sealed vessel; chemoselective reaction; | A 91% B n/a C n/a D n/a |
- 1883-75-6
2,5-bis-(hydroxymethyl)furan
A
- 104-80-3, 1122-89-0, 2144-40-3, 81370-88-9, 81370-89-0
tetrahydrofuran-2,5-dimethanol
B
- 106-69-4
hexane-1,2,6-triol
| Conditions | Yield |
|---|---|
| With hydrogen In water; isopropyl alcohol at 110℃; under 36201.3 Torr; for 3h; | A 91% B 7% |
- 14739-10-7
4-(2,2-dimethyl-1,3-dioxolane-4-yl)-1-butanol
- 106-69-4
hexane-1,2,6-triol
| Conditions | Yield |
|---|---|
| With ammonium nitrate; Montmorillonite-K10 for 0.05h; deprotection; microwave irradiation; | 83% |
- 91898-36-1
4-[4-(2-Methoxy-ethoxymethoxy)-butyl]-2,2-dimethyl-[1,3]dioxolane
A
- 14739-10-7
4-(2,2-dimethyl-1,3-dioxolane-4-yl)-1-butanol
B
- 106-69-4
hexane-1,2,6-triol
| Conditions | Yield |
|---|---|
| With dimethylboron bromide; sodium hydrogencarbonate 1) CH2Cl2, -78 deg C, 1h, 2) THF, 5 min; Yield given. Multistep reaction; | A 54% B n/a |
- 50-70-4
D-sorbitol
A
- 106-69-4
hexane-1,2,6-triol
B
- 140946-33-4
1,4,5-hexanetriol
C
- 20221-50-5, 24211-51-6, 122923-46-0, 5581-21-5
1,2,5,6-hexanetetrol
D
- 584-03-2
1,2-dihydroxybutane
| Conditions | Yield |
|---|---|
| With propylene glycol; hydrogen; copper In water at 210℃; under 93089.1 Torr; Concentration; | A 5.51% B 26.54% C 46.12% D 10.26% |
A
- 106-69-4
hexane-1,2,6-triol
B
- 91898-40-7
6-(2-tetrahydropyranyl)oxy-1,2-hexanediol
| Conditions | Yield |
|---|---|
| With zinc dibromide In dichloromethane at 20℃; for 7h; | A n/a B 11% |
| Conditions | Yield |
|---|---|
| With water; toluene-4-sulfonic acid anschliessende Hydrierung an Raney-Nickel bei pH 5; | |
| Multi-step reaction with 2 steps 1: diluted aqueous sulfuric acid 2: Raney nickel; water / Hydrogenation View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride Behandeln des Reaktionsgemisches mit Natriumboranat unter Zusatz von Kaliumcarbonat; |
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; lithium aluminium tetrahydride |
1,2,6-Hexanetriol Consensus Reports
Reported in EPA TSCA Inventory.
1,2,6-Hexanetriol Specification
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%.
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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.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 11400mg/kg (11400mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961. | |
| mouse | LD50 | subcutaneous | 5800mg/kg (5800mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 28, Pg. 276, 1972. |
| rabbit | LD50 | skin | > 20mL/kg (20mL/kg) | Union Carbide Data Sheet. Vol. 7/13/1971, | |
| rat | LD50 | intraperitoneal | 10gm/kg (10000mg/kg) | GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS LIVER: OTHER CHANGES | Toxicology and Applied Pharmacology. Vol. 15, Pg. 282, 1969. |
| rat | LD50 | intravenous | 5600mg/kg (5600mg/kg) | GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF ENDOCRINE PANCREAS LIVER: OTHER CHANGES | Toxicology and Applied Pharmacology. Vol. 15, Pg. 282, 1969. |
| rat | LD50 | oral | 15500mg/kg (15500mg/kg) | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 731, 1969. | |
| rat | LD50 | subcutaneous | 10900mg/kg (10900mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 28, Pg. 276, 1972. |
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