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| CAS No.: | 646-06-0 |
|---|---|
| Name: | 1,3-Dioxolane |
| Article Data: | 54 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H6O2 |
| Molecular Weight: | 74.0794 |
| Synonyms: | 1,3-Dioxolan;1,3-Dioxole, dihydro-;Ethylene glycol formal;5-Crown-2;Glycol methylene ether;Formal glycol;Dioxolan [Czech];Dioxolane;Glycol formal;1,3-Dioxacyclopentane; |
| EINECS: | 211-463-5 |
| Density: | 1.046 g/cm3 |
| Melting Point: | -95 °C(lit.) |
| Boiling Point: | 75.6 °C at 760 mmHg |
| Flash Point: | 1.7 °C |
| Solubility: | Soluble in water |
| Appearance: | Colourless liquid |
| Hazard Symbols: |
 F
|
| Risk Codes: | 11 |
| Safety: | 16 |
| Transport Information: | UN 1166 3/PG 2 |
| PSA: | 18.46000 |
| LogP: | -0.00930 |
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| Conditions | Yield |
|---|---|
| With C13H22N4O6S2(2+)*2CF3O3S(1-) In water at 130℃; for 2h; Reagent/catalyst; | 95.4% |
| Conditions | Yield |
|---|---|
| at 60 - 95℃; for 3h; Concentration; Temperature; | 94.3% |
| With phosphoric acid | |
| With phosphoric acid; water |
| Conditions | Yield |
|---|---|
| With sulfur dioxide at 105 - 164℃; for 4h; | 85% |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride at 130 - 150℃; | 77% |
| Conditions | Yield |
|---|---|
| With iron(III) chloride hexahydrate; sodium nitrite at 50℃; for 24h; UV-irradiation; | 71% |
| Conditions | Yield |
|---|---|
| In toluene | 69% |
| Conditions | Yield |
|---|---|
| With bismuth(lll) trifluoromethanesulfonate In 1,4-dioxane at 100℃; for 3h; Sealed tube; | 66% |
| With iron(III) chloride | |
| With phosphoric acid at 100℃; im Rohr; | |
| With hydrogenchloride at 100℃; |
- 4544-20-1
2-ethoxy-1,3-dioxolane
A
- 646-06-0
1,3-DIOXOLANE
B
- 64-17-5
ethanol
C
- 4468-92-2
2-ethoxymethoxy-ethanol
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In hexane at 35 - 40℃; | A 45% B n/a C 45% |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride at 130 - 150℃; | 31% |
| Conditions | Yield |
|---|---|
| With H2 In decalin High Pressure; 71.5 atm H2 at room temp., heated to 200°C and stirred for 24 h; pressure realesed, detn. by GC and GC-MS; | A 27% B n/a |
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Specification
The 1,3-Dioxolane, with the cas registry number 646-06-0, is a kind of clear colourless liquid. This is completely soluble in water and soluble in alcohol, ether, and benzene. And it could be easily ignited by heat, sparks or flames, and the vapor may form explosive mixtures with air. In addition, its product categories are various, including Dioxanes & Dioxolanes; Dioxolanes; Intermediates & Fine Chemicals; Pharmaceuticals.It is highly flammable. When exposed to air 1,3-Dioxolane undergoes autooxidation with formation of peroxides. In the distillation process peroxides will concentrate causing violent explosion. Soluble in water.
Properties of 1,3-Dioxolane:
The characteristics of this chemical are as follows: (1)ACD/LogP: -0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.73; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.61; (8)ACD/KOC (pH 7.4): 9.61; (9)#H bond acceptors: 2; (10)Polar Surface Area: 18.46; (11)Index of Refraction: 1.396; (12)Molar Refractivity: 17.04 cm3; (13)Molar Volume: 70.8 cm3; (14)Polarizability: 6.75 ×10-24 cm3; (15)Surface Tension: 32.7 dyne/cm; (16)Density: 1.046 g/cm3; (17)Flash Point: 1.7 °C; (18)Enthalpy of Vaporization: 30.36 kJ/mol; (19)Boiling Point: 75.6 °C at 760 mmHg; (20)Vapour Pressure: 115 mmHg at 25°C; (21)Exact Mass: 74.036779; (22)MonoIsotopic Mass: 74.036779; (23)Topological Polar Surface Area: 18.5; (24)Heavy Atom Count: 5; (25)Formal Charge: 0; (26)Complexity: 24.1.
Structure Descriptors of 1,3-Dioxolane:
(1)Canonical SMILES: C1COCO1
(2)InChI: InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
(3)InChIKey: WNXJIVFYUVYPPR-UHFFFAOYSA-N
Toxicity of 1,3-Dioxolane is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 10500mg/m3/2H (10500mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 70, 1982. | |
| mouse | LD50 | oral | 3200mg/kg (3200mg/kg) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 70, 1982. | |
| rabbit | LCLo | inhalation | 32000ppm/4H (32000ppm) | Union Carbide Data Sheet. Vol. 12/17/1971, | |
| rabbit | LD50 | oral | 5200mg/kg (5200mg/kg) | National Technical Information Service. Vol. OTS0537791, | |
| rabbit | LD50 | skin | 8480uL/kg (8.48mL/kg) | Union Carbide Data Sheet. Vol. 12/17/1971, | |
| rat | LC50 | inhalation | 20650mg/m3/4H (20650mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 70, 1982. | |
| rat | LD50 | oral | 3gm/kg (3000mg/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949. | |
| rat | LD50 | skin | 15gm/kg (15000mg/kg) | National Technical Information Service. Vol. OTS0537791, | |
| rat | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED | Journal of Pharmacy and Pharmacology. Vol. 11, Pg. 150, 1959. |
Preparation of 1,3-Dioxolane
The first way: have the reaction of paraformaldehyde and ethylene glycol. The second way: paraformaldehyde could react with ethylene glycol with the existence of concentrated sulfuric acid, and then go through salting out with sodium chloride, soild sodium hydroxide and drying, and then rectifying to get this chemical.
Use of 1,3-Dioxolane
The production methods of 1,3-Dioxolane are as below: As to its usage, it is widely applied in many ways. It could be used as the solvent and extractant for oil and axunge, and as the silk finishing agent or sealing rubber; It could also be used as the galvanolysis solvent of lithium battery, stabilizing agent, and the intermediate for Acyclovir-d4.