3-Oxetanone supplier | CasNO.6704-31-0

Name
3-Oxetanone
EINECS
CAS No. 6704-31-0
Article Data13
CAS DataBase
Density 1.231 g/cm³
Solubility
Melting Point
Formula C₃H₄O₂
Boiling Point 139.7 °C at 760 mmHg
Molecular Weight 72.0636
Flash Point 52.931 °C
Transport Information
Appearance
Safety 16-26-36/37/39
Risk Codes 10-22-37/38-41-43
Molecular Structure
Hazard Symbols Xn
Synonyms 2-Propanone,1,3-epoxy- (8CI);oxetan-3-one;
PSA 26.30000
LogP -0.41430

Synthetic route

: C5H8O3

: 6704-31-0
oxetan-3-one

Conditions

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

: 3-chloro-2-oxopropyl-2-bromobenzoate

: 6704-31-0
oxetan-3-one

Conditions

Conditions	Yield
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

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

Conditions	Yield
With Montmorillonite K10 clay In dichloromethane for 70h; Heating;	62%

: 186581-53-3, 908094-01-9
diazomethane

: 79-04-9
chloroacetyl chloride

: 6704-31-0
oxetan-3-one

Conditions

Conditions	Yield
With methanol; diethyl ether; potassium carbonate Erhitzen des isolierten Reaktionsprodukts mit Essigsaeure.;

: 107-19-7
propargyl alcohol

: 6704-31-0
oxetan-3-one

Conditions

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;

: [Rh(OH)(cod)]2

: C13H20O2

A: 6704-31-0
oxetan-3-one

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

Conditions

Conditions	Yield
With caesium carbonate In toluene at 70℃; for 3h; Inert atmosphere;	A n/a B 20 %Spectr.

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
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

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%

: 6704-31-0
oxetan-3-one

: 867-13-0
diethoxyphosphoryl-acetic acid ethyl ester

: 922500-91-2
ethyl 2-(oxetan-3-ylidene)acetate

Conditions

Conditions	Yield
Stage #1: diethoxyphosphoryl-acetic acid ethyl ester With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; for 0.5h; Schlenk technique; Inert atmosphere; Stage #2: oxetan-3-one In tetrahydrofuran; mineral oil at 20℃; Schlenk technique; Inert atmosphere;	100%
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 0 - 20℃; for 17h; Reagent/catalyst; Cooling with ice;	86%
With sodium hydride In tetrahydrofuran at 20℃;

: 6704-31-0
oxetan-3-one

: 13170-43-9
(trimethylsilyl)methylmagnesium chloride

: 3-((trimethylsilyl)methyl)oxetan-3-ol

Conditions

Conditions	Yield
In diethyl ether at 0 - 20℃; for 5h; Inert atmosphere;	100%

: 6704-31-0
oxetan-3-one

: 57260-71-6
1-t-Butoxycarbonylpiperazine

: tert-butyl 4-(oxetan-3-yl)piperazine-1-carboxylate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; 1-t-Butoxycarbonylpiperazine In 1,2-dichloro-ethane at 20℃; for 0.166667h; Stage #2: With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; for 18h; Stage #3: With water In 1,2-dichloro-ethane	99.9%
With Sodium triacetoxy borohydride In 1,2-dichloro-ethane at 20℃;	84%
Stage #1: oxetan-3-one; 1-t-Butoxycarbonylpiperazine In dichloromethane at 20℃; for 4h; Stage #2: With sodium tris(acetoxy)borohydride In dichloromethane at 20℃;

: 6704-31-0
oxetan-3-one

: methyl 4-((N-(4-chlorophenyl)piperazine-1-carboxamido)methyl)-3-fluorobenzoate hydrochloride

: methyl 4-((N-(4-chlorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)-3-fluorobenzoate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 4-((N-(4-chlorophenyl)piperazine-1-carboxamido)methyl)-3-fluorobenzoate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.9%

: 6704-31-0
oxetan-3-one

: methyl 3-fluoro-4-((N-(3-methoxyphenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride

: methyl 3-fluoro-4-((N-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)benzoate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 3-fluoro-4-((N-(3-methoxyphenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.9%

: 6704-31-0
oxetan-3-one

: methyl 3-fluoro-4-((N-(3-fluorophenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride

: methyl 3-fluoro-4-((N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)benzoate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 3-fluoro-4-((N-(3-fluorophenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.8%

: 6704-31-0
oxetan-3-one

: methyl 6-((N-(3-fluorophenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride

: methyl 6-((N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)nicotinate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 6-((N-(3-fluorophenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.8%

: 6704-31-0
oxetan-3-one

: methyl 3-fluoro-4-((N-(4-fluorophenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride

: methyl 3-fluoro-4-((N-(4-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)benzoate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 3-fluoro-4-((N-(4-fluorophenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.8%

: 6704-31-0
oxetan-3-one

: methyl 6-((N-(4-chlorophenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride

: methyl 6-((N-(4-chlorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)nicotinate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 6-((N-(4-chlorophenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.8%

: 6704-31-0
oxetan-3-one

: methyl 6-((N-(3-methoxyphenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride

: methyl 6-((N-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)nicotinate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 6-((N-(3-methoxyphenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.7%

: 6704-31-0
oxetan-3-one

: methyl 3-fluoro-4-((N-(4-methoxyphenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride

: methyl 3-fluoro-4-((N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)benzoate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 3-fluoro-4-((N-(4-methoxyphenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.7%

: 6704-31-0
oxetan-3-one

: methyl 6-((N-(4-methoxyphenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride

: methyl 6-((N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)nicotinate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 6-((N-(4-methoxyphenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.7%

: 6704-31-0
oxetan-3-one

: methyl 6-((N-(3-chlorophenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride

: methyl 6-((N-(3-chlorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)nicotinate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 6-((N-(3-chlorophenyl)piperazine-1-carboxamido)methyl)nicotinate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.6%

: 6704-31-0
oxetan-3-one

: methyl 4-((N-(3-chlorophenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride

: methyl 4-((N-(3-chlorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamido)methyl)benzoate

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; methyl 4-((N-(3-chlorophenyl)piperazine-1-carboxamido)methyl)benzoate hydrochloride With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h; Stage #2: With water; sodium chloride In dichloromethane	99.4%

: 6704-31-0
oxetan-3-one

: 110-73-6
2-(Ethylamino)ethanol

8-ethyl-2,5-dioxa-8-azaspiro[3.4]octane: 8-ethyl-2,5-dioxa-8-azaspiro[3.4]octane

Conditions

Conditions	Yield
With acetic acid In dichloromethane at 20℃; Molecular sieve; Inert atmosphere;	99%

: 6704-31-0
oxetan-3-one

: 2-((4-bromobenzyl)amino)ethanol

: 8-(4-bromobenzyl)-2,5-dioxa-8-azaspiro[3.4]octane

Conditions

Conditions	Yield
With indium(III) triflate In dichloromethane at 20℃; Molecular sieve; Inert atmosphere;	99%

: 6704-31-0
oxetan-3-one

: tert-butyl 4-(2,6-dichloropyridin-4-yl)piperidine-1-carboxylate

: 2,6-dichloro-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridine

Conditions

Conditions	Yield
Stage #1: tert-butyl 4-(2,6-dichloropyridin-4-yl)piperidine-1-carboxylate With trifluoroacetic acid In dichloromethane at 0 - 20℃; for 1h; Stage #2: oxetan-3-one With triethylamine In tetrahydrofuran for 0.5h; Stage #3: With sodium tris(acetoxy)borohydride In tetrahydrofuran for 2h;	99%

: 6704-31-0
oxetan-3-one

: C26H37FN4O4

: C29H41FN4O5

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; C26H37FN4O4 With acetic acid In dichloromethane at 15 - 25℃; for 1h; Stage #2: With sodium tris(acetoxy)borohydride In dichloromethane at 15 - 25℃;	99%

: 6704-31-0
oxetan-3-one

: 1439-36-7
1-triphenylphosphoranylidene-2-propanone

: 20416-19-7
2-methyl-4-hydroxymethylfuran

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; 1-triphenylphosphoranylidene-2-propanone In dichloromethane at 20℃; for 16h; Inert atmosphere; Stage #2: With hydrogenchloride In water for 0.166667h; Inert atmosphere;	99%

: 6704-31-0
oxetan-3-one

: 20913-05-7
(Benzoylmethylene)triphenylphosphorane

: 2-(oxetan-3-ylidene)-1-phenylethan-1-one

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 16h; Inert atmosphere;	99%
In dichloromethane Inert atmosphere;

: 6704-31-0
oxetan-3-one

: 2170-06-1
1-Phenyl-2-(trimethylsilyl)acetylene

: 1379664-49-9
5-phenyl-4-(trimethylsilyl)-2H-pyran-3(6H)-one

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)nickel(0); triphenylphosphine In 1,4-dioxane at 90℃; Reagent/catalyst; Solvent; Schlenk technique; Inert atmosphere; Sealed tube; regioselective reaction;	99%

: 6704-31-0
oxetan-3-one

: 121942-75-4
3-[(tert-butyldimethylsilyl)oxy]aniline

: N-(3-((tert-butyldimethylsilyl)oxy)phenyl)oxetan-3-amine

Conditions

Conditions	Yield
Stage #1: oxetan-3-one; 3-[(tert-butyldimethylsilyl)oxy]aniline With acetic acid In methanol at 20℃; for 1h; Stage #2: With sodium cyanoborohydride In methanol at 0℃; for 3h;	99%

: 6704-31-0
oxetan-3-one

: 90-11-9
1-Bromonaphthalene

: 3-(naphthalen-1-yl)oxetan-3-ol

Conditions

Conditions	Yield
Stage #1: 1-Bromonaphthalene With n-butyllithium In diethyl ether at 0℃; for 0.166667h; Stage #2: oxetan-3-one In diethyl ether at 0 - 20℃; for 1h;	99%

: 6704-31-0
oxetan-3-one

: methyl 6-((N-(3-chloro-4-fluorophenyl)piperazine-1-sulfonamido)methyl)nicotinate hydrochloride

: methyl 6-(((N-(3-chloro-4-fluorophenyl)-4-(oxetan-3-yl)piperazine)-1-sulfonamido)methyl)nicotinate

Conditions

Conditions	Yield
With sodium tris(acetoxy)borohydride In dichloromethane at 20℃; for 18h;	98.6%
With sodium tris(acetoxy)borohydride In dichloromethane for 18h;	98.6%

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

Product Name

3-Oxetanone

Synthetic route

3-Oxetanone Specification

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