- Trimethylene acetate
- Trimethylene oxide
- Trimethylene sulfate
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Cas Database |
| Name |
Trimethylene oxide |
EINECS | 207-964-3 |
| CAS No. | 503-30-0 | Density | 0.936 g/cm3 |
| PSA | 9.23000 | LogP | 0.40670 |
| Solubility | soluble in water | Melting Point |
-97 °C |
| Formula | C3H6O | Boiling Point | 49 °C at 760 mmHg |
| Molecular Weight | 58.08 | Flash Point | −19 °F |
| Transport Information | UN 1993 3/PG 2 | Appearance | Clear, colorless liquid |
| Safety | 9-16-26-29 | Risk Codes | 11-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 F, Xn
|
| Synonyms |
Trimethyleneoxide (6CI,8CI);1,3-Epoxypropane;1,3-Propylene oxide;Cyclooxabutane;NSC30086;Oxacyclobutane;Oxetan;Oxytrimethylene;Propane, 1,3-epoxy-;a,g-Propane oxide; |
Article Data | 50 |
Trimethylene oxide Synthetic route
| Conditions | Yield |
|---|---|
| decompn. at 210°C (1 h); | A 64% B n/a |
| decompn. at 210°C (1 h); | A 64% B n/a |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water Heating; | 40% |
| With potassium hydroxide; water at 150℃; |
- 109-64-8
1,3-dibromo-propane
- 105-53-3
diethyl malonate
A
- 503-30-0
trimethylene oxide
B
- 3779-29-1
diethyl cyclobutane-1,1-dicarboxylate
C
- 504-63-2
trimethyleneglycol
| Conditions | Yield |
|---|---|
| With tetraethylammonium perchlorate In N,N-dimethyl-formamide electrolysis; | A n/a B 35% C n/a |
- 141-97-9
ethyl acetoacetate
- 109-64-8
1,3-dibromo-propane
A
- 503-30-0
trimethylene oxide
B
- 126290-87-7
ethyl 1-acetylcyclobutanecarboxylate
C
- 504-63-2
trimethyleneglycol
| Conditions | Yield |
|---|---|
| With tetraethylammonium perchlorate In N,N-dimethyl-formamide electrolysis; | A n/a B 30% C n/a |
- 109-64-8
1,3-dibromo-propane
- 108-59-8
malonic acid dimethyl ester
A
- 503-30-0
trimethylene oxide
B
- 10224-72-3
dimethyl cyclobutane-1,1-dicarboxylate
C
- 504-63-2
trimethyleneglycol
| Conditions | Yield |
|---|---|
| With tetraethylammonium perchlorate In N,N-dimethyl-formamide electrolysis; | A n/a B 25% C n/a |
| Conditions | Yield |
|---|---|
| With benzophenone; tri-n-butyl phosphite In benzene Product distribution; Irradiation; different sovents and reaction conditions; | 5% |
- 18171-15-8
(3-chloropropoxy)trimethylsilane
- 503-30-0
trimethylene oxide
| Conditions | Yield |
|---|---|
| With potassium hydroxide; water |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; water |
| Conditions | Yield |
|---|---|
| With N-ethylpyridinium iodide |
| Conditions | Yield |
|---|---|
| With potassium carbonate |
Trimethylene oxide Consensus Reports
Reported in EPA TSCA Inventory.
Trimethylene oxide Specification
The IUPAC name of Oxetane is oxetane. With the CAS registry number 503-30-0, it is also named as 1,3-Epoxypropane. The product's categories are Heterocyclic Compounds; Oxetanes; Simple 4-Membered Ring Compounds. Besides, it is clear, colorless liquid with an agreeable aromatic odor which should be stored in sealed, cool and ventilated place at 2-8 °C. In addition, it is soluble in water.
The other characteristics of this product can be summarized as: (1)EINECS: 207-964-3; (2)ACD/LogP: -0.24; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.24; (5)ACD/LogD (pH 7.4): -0.24; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 17.69; (9)ACD/KOC (pH 7.4): 17.69; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 0; (13)Index of Refraction: 1.412; (14)Molar Refractivity: 15.44 cm3; (15)Molar Volume: 62 cm3; (16)Surface Tension: 29.6 dyne/cm; (17)Density: 0.936 g/cm3; (18)Flash Point: -20 °C; (19)Melting Point: -97 °C; (20)Enthalpy of Vaporization: 28.67 kJ/mol; (21)Boiling Point: 49 °C at 760 mmHg; (22)Vapour Pressure: 317 mmHg at 25 °C.
Preparation of Oxetane: this chemical can be prepared by the reaction of Potassium hydroxide with 3-Chloropropyl acetate at 150 °C. And the yield is 40 %.
Uses of Oxetane: it can react with Piperidine to get 3-Piperidin-1-yl-propan-1-ol.
This reaction needs LiBF4 and Acetonitrile at ambient temperature for 23 hours. The yield is 93 %.
When you are using this chemical, please be cautious about it as the following: it is highly flammable. Please keep away from sources of ignition. It is also harmful by inhalation, in contact with skin and if swallowed. Please keep container in a well-ventilated place. And you should not empty into drains. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:O1CCC1
(2)InChI:InChI=1/C3H6O/c1-2-4-3-1/h1-3H2
(3)InChIKey:AHHWIHXENZJRFG-UHFFFAOYAE
(4)Std. InChI:InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
(5)Std. InChIKey:AHHWIHXENZJRFG-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | subcutaneous | 500mg/kg (500mg/kg) | Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970. |
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