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| CAS No.: | 6704-31-0 |
|---|---|
| Name: | 3-Oxetanone |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C3H4O2 |
| Molecular Weight: | 72.0636 |
| Synonyms: | 2-Propanone,1,3-epoxy- (8CI);oxetan-3-one; |
| Density: | 1.231 g/cm3 |
| Boiling Point: | 139.7 °C at 760 mmHg |
| Flash Point: | 52.931 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 10-22-37/38-41-43 |
| Safety: | 16-26-36/37/39 |
| PSA: | 26.30000 |
| LogP: | -0.41430 |
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- 6704-31-0
oxetan-3-one
| Conditions | Yield |
|---|---|
| With phosphoric acid In water Reagent/catalyst; | 92% |
- 6704-31-0
oxetan-3-one
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol at 80℃; for 8h; Solvent; Temperature; Reagent/catalyst; | 72% |
| Conditions | Yield |
|---|---|
| With phosphorus pentoxide; triethylamine In dichloromethane; dimethyl sulfoxide at 10 - 40℃; for 2h; Solvent; Reagent/catalyst; | 65.3% |
| With phosphorus pentoxide; dimethyl sulfoxide; triethylamine In dichloromethane at -5 - 5℃; | 48% |
| With pyridine; chromium(VI) oxide In dichloromethane at 5 - 20℃; |
- 922500-97-8
3,3-dimethoxyoxetane
- 6704-31-0
oxetan-3-one
| Conditions | Yield |
|---|---|
| With Montmorillonite K10 clay In dichloromethane for 70h; Heating; | 62% |
| Conditions | Yield |
|---|---|
| With methanol; diethyl ether; potassium carbonate Erhitzen des isolierten Reaktionsprodukts mit Essigsaeure.; |
| Conditions | Yield |
|---|---|
| With (1,1’-biphenyl-2-yl)dicyclohexylphosphine gold bis(trifluoromethanesulfonyl)imidate; bis(trifluoromethanesulfonyl)amide; 5-bromo-1-oxy-nicotinic acid methyl ester In 1,2-dichloro-ethane at 20℃; for 0.5h; |
A
- 6704-31-0
oxetan-3-one
| Conditions | Yield |
|---|---|
| With caesium carbonate In toluene at 70℃; for 3h; Inert atmosphere; | A n/a B 20 %Spectr. |
- 6704-31-0
oxetan-3-one
- 59983-39-0
(S)-1-amino-2-(methoxymethyl)pyrrolidine
| Conditions | Yield |
|---|---|
| at 55℃; for 16h; stereoselective reaction; | 100% |
- 6704-31-0
oxetan-3-one
- 72748-99-3
(R)-1-Amino-2-(methoxymethyl)pyrrolidine
| Conditions | Yield |
|---|---|
| at 55℃; for 16h; stereoselective reaction; | 100% |
| at 55℃; for 16h; Inert atmosphere; | 83% |
| Conditions | Yield |
|---|---|
| Stage #1: oxetan-3-one; benzyl 1,4-diazepane-1-carboxylate With acetic acid In 1,2-dichloro-ethane at 20℃; for 2h; Stage #2: With sodium tris(acetoxy)borohydride for 48h; | 100% |
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Specification
The 3-Oxetanone with cas registry number of 6704-31-0 is a kind of heterocyclic compounds. Both its systematic name and IUPAC name are the same which is known as oxetan-3-one. This chemical is also called 1,3-Epoxy-2-propanone. It is always used in reseach.
Physical properties about 3-Oxetanone are:
(1)ACD/LogP: -1.42 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 2; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.445; (12)Molar Refractivity: 15.571 cm3; (13)Molar Volume: 58.519 cm3; (14)Surface Tension: 38.723 dyne/cm; (15)Density: 1.231 g/cm3; (16)Flash Point: 52.931 °C; (17) Enthalpy of Vaporization: 37.697 kJ/mol; (18)Boiling Point: 139.715 °C at 760 mmHg; (19)Vapour Pressure: 6.343 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1COC1;
(2)InChI: InChI=1/C3H4O2/c4-3-1-5-2-3/h1-2H2;
(3)InChIKey: ROADCYAOHVSOLQ-UHFFFAOYAK