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CAS No.: | 1609-47-8 |
---|---|
Name: | Diethyl pyrocarbonate |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C6H10O5 |
Molecular Weight: | 162.142 |
Synonyms: | Dicarbonicacid, diethyl ester (9CI);Formic acid, oxydi-, diethyl ester (8CI);Pyrocarbonic acid diethyl ester (6CI);Baycovin;DEPC;Dekapex;Diethyldicarbonate;Diethyl oxydiformate;Piref;Ue 5908;carbonic acid, ethoxycarbonyl ethyl ester;Dicarbonic acid diethyl ester;Oxydiformic acid diethyl ester; |
EINECS: | 216-542-8 |
Density: | 1.15 g/cm3 |
Melting Point: | 69℃ |
Boiling Point: | 201.3 °C at 760 mmHg |
Flash Point: | 69.4 °C |
Solubility: | slow decomposition in water |
Appearance: | colorless liquid |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36-37/39 |
Transport Information: | UN 2810 |
PSA: | 61.83000 |
LogP: | 1.31600 |
Conditions | Yield |
---|---|
With sodium hydroxide; tetrabutylammomium bromide In dichloromethane at -10℃; for 1h; | 93% |
chloroform
chloroformic acid ethyl ester
A
diethyl dicarbonate
B
Diethyl carbonate
Conditions | Yield |
---|---|
oder anstatt Emetin mit tertiaeren Basen,entsteht noch das N-Carbaethoxy-Derivat der betreffenden tertiaeren Base; |
Conditions | Yield |
---|---|
With potassium hydroxide; chloroform | |
With chloroform; 2,3-Dimethylaniline | |
With chloroform mit anderen tertiaeren Basen; |
Conditions | Yield |
---|---|
With toluene |
ethanol
di-tert-butyl dicarbonate
A
tert-butyl ethyl carbonate
B
Ethyl-tert-butylpyrocarbonat
C
diethyl dicarbonate
D
Diethyl carbonate
Conditions | Yield |
---|---|
With dmap In acetonitrile at 20℃; Product distribution; Further Variations:; Solvents; reaction times; Condensation; |
sodium methacrylate
chloroformic acid ethyl ester
A
methacryloyl anhydride
B
diethyl dicarbonate
C
carboethoxymethacrylic anhydride
D
Diethyl carbonate
Conditions | Yield |
---|---|
With sodium hydroxide; magnesium sulfate; PEG 15 stearamine In water |
Conditions | Yield |
---|---|
In acetone for 0.5h; Heating; | 100% |
Conditions | Yield |
---|---|
In ethanol for 0.5h; Heating; | 100% |
Conditions | Yield |
---|---|
for 0.5h; Heating; | 100% |
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Reported in EPA TSCA Inventory.
The Diethyl dicarbonate, with the CAS registry number 1609-47-8 and EINECS registry number 216-542-8, has the IUPAC name of ethoxycarbonyl ethyl carbonate. It is a kind of moisture sensitive liquid, and should be stored at 2-8°C. And the molecular formula of this chemical is C6H10O5.
The physical properties of Diethyl dicarbonate are as following: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.89; (6)ACD/BCF (pH 7.4): 7.89; (7)ACD/KOC (pH 5.5): 152.68; (8)ACD/KOC (pH 7.4): 152.68; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 35.14 cm3; (15)Molar Volume: 140.9 cm3; (16)Polarizability: 13.93×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 69.4 °C; (20)Enthalpy of Vaporization: 43.75 kJ/mol; (21)Boiling Point: 201.3 °C at 760 mmHg; (22)Vapour Pressure: 0.31 mmHg at 25°C.
Uses of Diethyl dicarbonate: It can react with 2,2-dimethyl-2,5-dihydro-thiazole to produce 2,2-dimethyl-thiazole-3-carboxylic acid ethyl ester. This reaction will need reagent Pr3N, and the solvent toluene. The reaction time is 144 hours with heating, and the yield is about 90%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. 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.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)OC(=O)OCC
(2)InChI: InChI=1/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3
(3)InChIKey: FFYPMLJYZAEMQB-UHFFFAOYAU
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LD50 | oral | 100mg/kg (100mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 52, 1974. | |
dog | LD50 | oral | 500mg/kg (500mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 52, 1974. | |
guinea pig | LCLo | inhalation | 10ppm/1H (10ppm) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA | FAO Nutrition Meetings Report Series. Vol. 51A, Pg. 67, 1972. |
mouse | LCLo | inhalation | 10ppm/1H (10ppm) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA | FAO Nutrition Meetings Report Series. Vol. 51A, Pg. 67, 1972. |
mouse | LD50 | oral | 1558mg/kg (1558mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 52, 1974. | |
rabbit | LCLo | inhalation | 10ppm/1H (10ppm) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA | FAO Nutrition Meetings Report Series. Vol. 51A, Pg. 67, 1972. |
rabbit | LD50 | oral | 500mg/kg (500mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 52, 1974. | |
rat | LCLo | inhalation | 10gm/m3/1H (10000mg/m3) | Zeitschrift fuer Lebensmittel-Untersuchung und-Forschung. Vol. 114, Pg. 292, 1961. | |
rat | LD50 | intraperitoneal | 47mg/kg (47mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 52, 1974. | |
rat | LD50 | oral | 850mg/kg (850mg/kg) | FAO Nutrition Meetings Report Series. Vol. 51A, Pg. 67, 1972. |