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1,3-Dioxan-2-one
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Name

1,3-Dioxan-2-one

 EINECS 607-395-4
CAS No. 2453-03-4 Density 1.2 g/cm3
PSA 35.53000 LogP 0.54330
Solubility N/A Melting Point 45.0 to 49.0 °C
Formula C4H6O3 Boiling Point 255.2 °C at 760 mmHg
Molecular Weight 102.09 Flash Point 148.6 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes 22-36
Molecular Structure Molecular Structure of 2453-03-4 (1,3-Dioxan-2-one) Hazard Symbols N/A
Synonyms

1,3-Propanediol, cyclic carbonate (8CI);1,3-Carbonyldioxypropane;1,3-Propylene carbonate;Carbonicacid, cyclic trimethylene ester (7CI,8CI);Carbonic acid, trimethylene ester(6CI);2-Oxo-1,3-dioxane;Cyclic trimethylene carbonate;Cyclo(trimethylene carbonate);Trimethylene carbonate;m-Dioxan-2-one;

Article Data 52

1,3-Dioxan-2-one Synthetic route

503-30-0

trimethylene oxide

124-38-9

carbon dioxide

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With bis(acetylacetonate)oxovanadium; tetrabutylammomium bromide In toluene at 60℃; under 26252.6 Torr; for 8h; Autoclave; Cooling with ice; chemoselective reaction;100%
tetraphenyl stibonium iodide at 100℃; under 36775.4 Torr; for 4h; Product distribution; Var. catalysts, solvents, time and temp.;96%
tetraphenyl stibonium iodide at 100℃; under 36775.4 Torr; for 4h; Var. catalysts, solvents, time and temp.;96%
332-25-2

4-(trifluoromethoxy)benzonitrile

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With 3,7-di([1,1′-biphenyl]-4-yl)-10-(naphthalen-1-yl)-10H-phenoxazine; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 24h; Reagent/catalyst; Inert atmosphere; Irradiation; Sealed tube;99%
124-38-9

carbon dioxide

627-30-5

1-chloro-3-hydroxypropane

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With caesium carbonate In N,N-dimethyl-formamide at 40℃; under 760.051 Torr; for 15h; Reagent/catalyst; Temperature; Inert atmosphere; Glovebox; Green chemistry;95%
With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine; caesium carbonate In N,N-dimethyl-formamide at 40℃; under 760.051 Torr; for 15h; Concentration; Temperature; Glovebox; Inert atmosphere;95 %Spectr.
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 20℃;
109-99-9

tetrahydrofuran

124-38-9

carbon dioxide

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With tetrabutylammomium bromide; C14H8O5(2-)*Co(2+)*0.5C24H30N4 at 20℃; under 11251.1 Torr; for 30h; High pressure;90%
57-13-6

urea

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With ZnLa2O4 In neat liquid at 150℃; under 15.0015 Torr; Catalytic behavior; Reagent/catalyst; Time;80.5%
With 1-hexadecyl-3-methylimidazolium chloride; zinc(II) chloride In neat (no solvent) at 160℃; under 112.511 Torr; for 3h; Green chemistry;72.3%
With zinc(II) chloride In 1,1,2,2-tetrachloroethane at 146℃; for 24h; Temperature; Solvent; Inert atmosphere;12 %Chromat.
542-52-9

Dibutyl carbonate

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With sodium butanolate Reagent/catalyst;80%
124-38-9

carbon dioxide

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With 2-Cyanopyridine; cerium(IV) oxide at 129.84℃; under 37503.8 Torr; for 12h; Autoclave;79%
With 2-Cyanopyridine; cerium(IV) oxide at 140℃; under 60006 Torr; for 1h; Autoclave;
With 2-Cyanopyridine; cerium(IV) oxide at 140℃; under 60006 Torr; for 1h; Autoclave;
201230-82-2

carbon monoxide

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With air; potassium iodide; palladium(II) iodide In ISOPROPYLAMIDE at 100℃; under 15201 Torr; for 15h; Autoclave;74%
With oxygen; potassium iodide; palladium(II) iodide In N,N-dimethyl acetamide at 100℃; under 15201 Torr; for 15h;74%
With (neocuproine)Pd(OAc)2; sode de l'acide trichloroisocyanurique In acetonitrile at 35℃; under 1794.37 Torr; for 18h;38%
541-41-3

chloroformic acid ethyl ester

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran70%
Stage #1: chloroformic acid ethyl ester; trimethyleneglycol In tetrahydrofuran for 1h; Cooling with ice;
Stage #2: With triethylamine In tetrahydrofuran at 20℃; for 2h;		43%
With triethylamine In tetrahydrofuran at 0 - 20℃; for 2h;21%
623-96-1

Dipropyl carbonate

504-63-2

trimethyleneglycol

2453-03-4

trimethylene carbonate

Conditions
ConditionsYield
With sodium n-propoxide Reagent/catalyst;68%

1,3-Dioxan-2-one Specification

The 1,3-Dioxan-2-one is an organic compound with the formula C4H6O3. The systematic name of this chemical is 1,3-dioxan-2-one. With the CAS registry number 2453-03-4, it is also named as Polytrimethylene carbonate.

Physical properties about 1,3-Dioxan-2-one are: (1)ACD/LogP: -0.51; (2)ACD/LogD (pH 5.5): -0.51; (3)ACD/LogD (pH 7.4): -0.51; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.59; (7)ACD/KOC (pH 7.4): 12.59; (8)#H bond acceptors: 3; (9)Polar Surface Area: 35.53 Å2; (10)Index of Refraction: 1.425; (11)Molar Refractivity: 21.78 cm3; (12)Molar Volume: 85 cm3; (13)Polarizability: 8.63×10-24cm3; (14)Surface Tension: 34.7 dyne/cm; (15)Density: 1.2 g/cm3; (16)Flash Point: 148.6 °C; (17)Enthalpy of Vaporization: 49.27 kJ/mol; (18)Boiling Point: 255.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0165 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OCCCO1
(2)InChI: InChI=1/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2
(3)InChIKey: YFHICDDUDORKJB-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2
(5)Std. InChIKey: YFHICDDUDORKJB-UHFFFAOYSA-N

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