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3-Oxetanone

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Name

3-Oxetanone

EINECS N/A
CAS No. 6704-31-0 Density 1.231 g/cm3
PSA 26.30000 LogP -0.41430
Solubility N/A Melting Point N/A
Formula C3H4O2 Boiling Point 139.7 °C at 760 mmHg
Molecular Weight 72.0636 Flash Point 52.931 °C
Transport Information N/A Appearance N/A
Safety 16-26-36/37/39 Risk Codes 10-22-37/38-41-43
Molecular Structure Molecular Structure of 6704-31-0 (3-Oxetanone) Hazard Symbols Xn
Synonyms

2-Propanone,1,3-epoxy- (8CI);oxetan-3-one;

Article Data 13

3-Oxetanone Synthetic route

C5H8O3

6704-31-0

oxetan-3-one

Conditions
ConditionsYield
With phosphoric acid In water Reagent/catalyst;92%

3-chloro-2-oxopropyl-2-bromobenzoate

6704-31-0

oxetan-3-one

Conditions
ConditionsYield
With potassium hydroxide In methanol at 80℃; for 8h; Solvent; Temperature; Reagent/catalyst;72%
7748-36-9

oxetan-3-ol

6704-31-0

oxetan-3-one

Conditions
ConditionsYield
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
ConditionsYield
With Montmorillonite K10 clay In dichloromethane for 70h; Heating;62%
79-04-9

chloroacetyl chloride

6704-31-0

oxetan-3-one

Conditions
ConditionsYield
With methanol; diethyl ether; potassium carbonate Erhitzen des isolierten Reaktionsprodukts mit Essigsaeure.;
107-19-7

propargyl alcohol

6704-31-0

oxetan-3-one

Conditions
ConditionsYield
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;

[Rh(OH)(cod)]2

C13H20O2

A

6704-31-0

oxetan-3-one

B

(cycloocta-1,5-diene)[η5-pentamethylcyclopentadienyl]rhodium(I)

Conditions
ConditionsYield
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

(2S)-2-(methoxymethyl)-N-oxetan-3-ylidine-1-pyrrolidinamine

Conditions
ConditionsYield
at 55℃; for 16h; stereoselective reaction;100%
6704-31-0

oxetan-3-one

72748-99-3

(R)-1-Amino-2-(methoxymethyl)pyrrolidine

(2R)-2-(methoxymethyl)-N-oxetan-3-ylidine-1-pyrrolidinamine

Conditions
ConditionsYield
at 55℃; for 16h; stereoselective reaction;100%
at 55℃; for 16h; Inert atmosphere;83%
6704-31-0

oxetan-3-one

117009-97-9

benzyl 1,4-diazepane-1-carboxylate

C16H22N2O3

Conditions
ConditionsYield
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%

3-Oxetanone 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

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