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| CAS No.: | 629-11-8 |
|---|---|
| Name: | 1,6-Hexanediol |
| Molecular Structure: | |
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| Formula: | C6H14O2 |
| Molecular Weight: | 118.176 |
| Synonyms: | hexane-1,6-diol;HDO;4-01-00-02556 (Beilstein Handbook Reference);.omega.-Hexanediol;Hexamethylenediol;alpha,omega-Hexanediol;1,6-Dihydroxyhexane;.alpha.,.omega.-Hexanediol;Hexamethylene Glycol; |
| EINECS: | 211-074-0 |
| Density: | 0.963 g/cm3 |
| Melting Point: | 38-42 °C(lit.) |
| Boiling Point: | 239.7 °C at 760 mmHg |
| Flash Point: | 101.7 °C |
| Solubility: | water: 0.1 g/mL, clear, colorless |
| Appearance: | white waxy flakes |
| Risk Codes: | 36/37/38 |
| Safety: | 36/37-24/25-23 |
| PSA: | 40.46000 |
| LogP: | 0.53140 |
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| Conditions | Yield |
|---|---|
| With hydrogen In water at 160℃; under 22502.3 Torr; for 18h; Molecular sieve; chemoselective reaction; | 100% |
| With hydrogen In water at 130℃; under 37503.8 Torr; for 18h; Pressure; Reagent/catalyst; Autoclave; | 89% |
| With hydrogen In water at 120℃; under 35409.9 Torr; for 2.5h; Reagent/catalyst; Pressure; Temperature; | 88% |
| Conditions | Yield |
|---|---|
| With ethanol; [bis({2‐[bis(propan‐2‐yl)phosphanyl]ethyl})amine](borohydride)(carbonyl)(hydride)iron(II) at 100℃; for 24h; Inert atmosphere; Sealed tube; Darkness; | 99% |
| With water; hydrogen under 37503.8 Torr; | 95% |
| With hydrogen; copper-comprising catalyst at 195 - 210℃; under 45004.5 Torr; Product distribution / selectivity; Gas phase; | 90% |
| Conditions | Yield |
|---|---|
| With C21H35BrMnN2O2P; hydrogen; potassium hydride; 1,3,5-trimethyl-benzene In toluene at 100℃; under 15001.5 Torr; for 36h; Autoclave; Inert atmosphere; | 98% |
| With C21H35BrMnN2O2P; hydrogen; potassium hydride In toluene at 100℃; under 15001.5 Torr; for 36h; | 98% |
| With trimethoxysilane; lithium methanolate In tetrahydrofuran for 0.5h; Ambient temperature; | 95% |
- 629-11-8
1,6-hexanediol
| Conditions | Yield |
|---|---|
| With carbon tetrabromide In methanol for 10h; Heating; | 98% |
- 91988-83-9
6-tert-butoxyhexan-1-ol
- 629-11-8
1,6-hexanediol
| Conditions | Yield |
|---|---|
| With sodium iodide; cerium(III) chloride In acetonitrile at 70℃; for 3h; | 98% |
- 279245-42-0
6-[β-(trimethylsilyl)ethoxymethoxy]hexan-1-ol
- 629-11-8
1,6-hexanediol
| Conditions | Yield |
|---|---|
| With magnesium bromide In diethyl ether; nitromethane at 20℃; for 5h; Hydrolysis; | 95% |
- 629-11-8
1,6-hexanediol
| Conditions | Yield |
|---|---|
| With carbon tetrabromide In methanol for 10h; Heating; | 95% |
| With zinc dibromide In methanol; dichloromethane for 10h; Hydrolysis; | 72% |
| Multi-step reaction with 2 steps 1: 99 percent / TBAF / tetrahydrofuran / 1.5 h / 0 °C 2: 95 percent / MgBr2*Et2O / diethyl ether; nitromethane / 5 h / 20 °C View Scheme |
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1-(tert-butyldimethylsilyloxy)-6-(triethylsilyloxy)-hexane
A
- 629-11-8
1,6-hexanediol
B
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6-(tert-butyldimethylsilyl)oxyhexan-1-ol
| Conditions | Yield |
|---|---|
| With carbonochloridic acid 1-chloro-ethyl ester In methanol at 20℃; for 0.025h; Product distribution; Further Variations:; Reagents; | A 3% B 95% |
- 33875-22-8
2-(5-oxopentyl)-1,3-dioxolane
- 629-11-8
1,6-hexanediol
| Conditions | Yield |
|---|---|
| With water; hydrogen at 80 - 180℃; under 15001.5 - 30003 Torr; for 4h; Autoclave; Acidic conditions; | 95% |
- 209973-05-7
N-(6-hydroxyhexyloxy)phthalimide
- 629-11-8
1,6-hexanediol
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 2h; Heating; | 93% |
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Consensus Reports
Standards and Recommendations
C6 DIOLS: 99.0% min
ACID NUMBER: 0.1 max (mg KOH/g)
COLOR, APHA: 20 max
WATER: 0.1% MAX
Specification
Introduction of 1,6-Hexanediol
The 1,6-Hexanediol, with the cas registry number 629-11-8, has the IUPAC name of hexane-1,6-diol. Being a kind of white acicular crystal, it is hygroscopic, and is soluble in water and ethanol while insoluble in benzene. Besides, its product categories are including Industrial/Fine Chemicals; alpha,omega-Alkanediols; alpha,omega-Bifunctional Alkanes; Monofunctional & alpha,omega-Bifunctional Alkanes; Optimization Reagents; Protein Structural Analysis; X-Ray Crystallography. It is widely applied in many ways. It could be used in producing polyurethane, unsaturated polyester, plasticizer, hardening agent of gelatinizing agent, and ameliorant of lubricating oil; It could also be used in producing in pesticide cinerin, organic peroxides, musk, polyvinyl plastics cross-linking agent, and polyether rubber.
The characteristics of this chemical are as follows:
(1)# of Rule of 5 Violations: 0; (2)ACD/LogD (pH 5.5): -0.07; (3)ACD/LogD (pH 7.4): -0.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 21.88; (7)ACD/KOC (pH 7.4): 21.88; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 40.46; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 32.91 cm3; (14)Molar Volume: 122.5 cm3; (15)Polarizability: 13.04 ×10-24 cm3; (16)Surface Tension: 37.9 dyne/cm; (17)Density: 0.963 g/cm3; (18)Flash Point: 101.7 °C; (19)Enthalpy of Vaporization: 55.39 kJ/mol; (20)Boiling Point: 239.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00693 mmHg at 25°C; (22)Exact Mass: 118.09938; (23)MonoIsotopic Mass: 118.09938; (24)Topological Polar Surface Area: 40.5; (25)Heavy Atom Count: 8; (26)Formal Charge: 0; (27)Complexity: 31.5.
Structure Descriptors of 1,6-Hexanediol：
(1)Canonical SMILES: C(CCCO)CCO
(2)InChI: InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
(3)InChIKey: XXMIOPMDWAUFGU-UHFFFAOYSA-N 5. Preparation of
Toxicity of 1,6-Hexanediol are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1738mg/kg (1738mg/kg) | Toxicology and Applied Pharmacology. Vol. 49, Pg. 385, 1979. | |
| rabbit | LD50 | skin | > 10gm/kg (10000mg/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| rat | LD50 | oral | 3730mg/kg (3730mg/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. |
Preparation of 1,6-Hexanediol:
The production method of 1,6-Hexanediol is as below: go through the catalytic reduction of the Dimethyl adipate for synthesis with the existence of Sodium Metal and ethanol to get the products or have the catalytic reduction of 2,4diyne-1,6-diol to get this chemical.
Safety information of 1,6-Hexanediol:
When you are dealing with this chemical, you should be very careful and then take some measures to protect yourself. It is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing and gloves while using. And then avoid contacting with skin and eyes and remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).