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Tetraethyl orthocarbonate

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Name

Tetraethyl orthocarbonate

EINECS 201-082-2
CAS No. 78-09-1 Density 0.948 g/cm3
PSA 36.92000 LogP 1.74370
Solubility insoluble in water Melting Point 222 °C
Formula C9H20O4 Boiling Point 159.5 °C at 760 mmHg
Molecular Weight 192.255 Flash Point 52.8 °C
Transport Information UN 3272 3/PG 3 Appearance clear colorless liquid
Safety 37/39-26-16-36 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 78-09-1 (Tetraethyl orthocarbonate) Hazard Symbols IrritantXi,FlammableF
Synonyms

Tetraethylorthocarbonate;Orthocarbonicacid, tetraethyl ester (6CI,7CI,8CI);NSC 28574;Tetraethoxymethane;(triethoxymethoxy)ethane;Ethane, 1,1',1'',1'''-(methanetetrayltetrakis(oxy))tetrakis-;

Article Data 27

Tetraethyl orthocarbonate Synthetic route

64-17-5

ethanol

76-06-2

chloropicrin

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
With sodium ethanolate at 65 - 70℃; for 3h; Temperature; Large scale;91%
With sodium Darst.;
23213-96-9

ethyl 2,2,2-trichloroacetimidate

124-41-4

sodium methylate

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
In ethanol for 1h; Heating;85%
141-52-6

sodium ethanolate

545-06-2

trichloroacetonitrile

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
In ethanol for 3.5h; Heating / reflux;83%
In ethanol Heating;
56-23-5

tetrachloromethane

64-17-5

ethanol

141-52-6

sodium ethanolate

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
at 80 - 95℃; for 5h; Temperature;83%
64-17-5

ethanol

68714-37-4

triethoxyacetonitrile

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
With toluene-4-sulfonic acid Heating;71%
68714-37-4

triethoxyacetonitrile

141-52-6

sodium ethanolate

A

78-09-1

orthocarbonic acid tetraethyl ester

B

81759-13-9

Triethylmethylorthocarbonat

C

81759-14-0

Trimethylethylorthocarbonat

Conditions
ConditionsYield
In ethanol 1.) 5 min, 60 deg C, 2.) 30 min, to room temperature; Title compound not separated from byproducts;A 70%
B 58%
C 2%
75-15-0

carbon disulfide

64-17-5

ethanol

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
With silver trifluoroacetate; triethylamine for 5h; Ambient temperature;61%
Yield given. Multistep reaction;
68714-37-4

triethoxyacetonitrile

109-73-9

N-butylamine

A

78-09-1

orthocarbonic acid tetraethyl ester

B

81759-28-6

Diethyl(butylimido)carbonat

C

81759-30-0

1,3-Dibutyl-2-ethylisoharnstoff

Conditions
ConditionsYield
at 120℃; Yield given. Yields of byproduct given. Title compound not separated from byproducts;A n/a
B n/a
C 59%
at 120℃; Heating; Yields of byproduct given;A n/a
B n/a
C 59%
76-06-2

chloropicrin

141-52-6

sodium ethanolate

78-09-1

orthocarbonic acid tetraethyl ester

Conditions
ConditionsYield
In ethanol at 57 - 64℃; for 2h; Heating / reflux; Industry scale;58.3%
68714-37-4

triethoxyacetonitrile

124-41-4

sodium methylate

A

78-09-1

orthocarbonic acid tetraethyl ester

B

81759-13-9

Triethylmethylorthocarbonat

C

81759-14-0

Trimethylethylorthocarbonat

Conditions
ConditionsYield
In methanol at 60℃; Title compound not separated from byproducts;A 8 % Chromat.
B 58%
C 2 % Chromat.

Tetraethyl orthocarbonate Specification

The Tetraethyl orthocarbonate, with the CAS registry number 78-09-1 and EINECS registry number 201-082-2, has the systematic name of (triethoxymethoxy)ethane. And the molecular formula of this chemical is C9H20O4. It is a kind of clear colorless liquid, and belongs to the following product categories: Acetals/Ketals/Ortho Esters; Organic Building Blocks; Oxygen Compounds. What's more, it should be stored in the refrigerator. In addition, it is used in the synthesis of medicine intermediate and cementing compound.

The physical properties of Tetraethyl orthocarbonate are as following: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2122.6; (6)ACD/BCF (pH 7.4): 2122.6; (7)ACD/KOC (pH 5.5): 8374.69; (8)ACD/KOC (pH 7.4): 8374.69; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.414; (14)Molar Refractivity: 50.69 cm3; (15)Molar Volume: 202.5 cm3; (16)Polarizability: 20.09×10-24cm3; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 0.948 g/cm3; (19)Flash Point: 52.8 °C; (20)Enthalpy of Vaporization: 37.98 kJ/mol; (21)Boiling Point: 159.5 °C at 760 mmHg; (22)Vapour Pressure: 3.24 mmHg at 25°C.

Uses of Tetraethyl orthocarbonate: It can react with pyrrolidine to produce 1,1'-carbonyl-bis-pyrrolidine. The reaction time is 5 days with heating, and the yield is about 39%.

Tetraethyl orthocarbonate can react with pyrrolidine to produce 1,1'-carbonyl-bis-pyrrolidine

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: O(CC)C(OCC)(OCC)OCC
(2)InChI: InChI=1/C9H20O4/c1-5-10-9(11-6-2,12-7-3)13-8-4/h5-8H2,1-4H3
(3)InChIKey: CWLNAJYDRSIKJS-UHFFFAOYAN

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