Diethyl carbonate

Diethyl carbonate (105-58-8) Market Research Report 2009

1. Introduction of Diethyl carbonate
The Diethyl carbonate is an organic compound with the CAS registry number of 105-58-8, it is also named as carbonic acid, diethyl ester. The product's categories are Pharmaceutical Intermediates; Organics; Carbonates; Others; Protecting and Derivatizing Reagents; Protection and Derivatization; Carbonates Materials Science; Alternative Energy; Carbonyl Compounds; Electrolytes; Organic Building Blocks; Electrolytes Protection and Derivatization; Materials Science. Besides, it is a colourless liquid with a mild odour, which should be stored in a cool and ventilated place. It is mainly used as a solvent for cellulose ethers, nitro cellulose, natural and synthetic resin. And it is also used for the synthesis of phenobarbital, pyrethrum esters.

2. Properties of Diethyl carbonate
Physical properties about Diethyl carbonate are: (1)ACD/LogP: 1.21; (2)ACD/LogD (pH 5.5): 1.21; (3)ACD/LogD (pH 7.4): 1.21; (4)ACD/BCF (pH 5.5): 4.89; (5)ACD/BCF (pH 7.4): 4.89; (6)ACD/KOC (pH 5.5): 108.45; (7)ACD/KOC (pH 7.4): 108.45; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 35.53 Å²; (11)Index of Refraction: 1.391; (12)Molar Refractivity: 28.73 cm³; (13)Molar Volume: 120.9 cm³; (14)Polarizability: 11.39×10^-24cm³; (15)Surface Tension: 26.9 dyne/cm; (16)Density: 0.976 g/cm³; (17)Flash Point: 31.1 °C; (18)Enthalpy of Vaporization: 36.46 kJ/mol; (19)Boiling Point: 126.8 °C at 760 mmHg; (20)Vapour Pressure: 11.5 mmHg at 25°C.

3. Structure Descriptors of Diethyl carbonate
(1)SMILES: O=C(OCC)OCC
(2)InChI: InChI=1/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
(3)InChIKey: OIFBSDVPJOWBCH-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
(5)Std. InChIKey: OIFBSDVPJOWBCH-UHFFFAOYSA-N

4. Toxicity of Diethyl carbonate

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	subcutaneous	8500mg/kg (8500mg/kg)		Compilation of LD50 Values of New Drugs.
rat	LDLo	oral	15gm/kg (15000mg/kg)		FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 52, 1974.

5. Safety Information of Diethyl carbonate
Hazard Symbols:T;Xi
Risk Codes:
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R10:Flammable.
Safety Description:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S16:Keep away from sources of ignition. 
S23:Do not breathe vapour.

6. Preparation of Diethyl carbonate
Diethyl carbonate can be prepared by 1,1-diethoxy-ethene. This reaction will need reagent O₃ and solvent pentane. The reaction  temperature is 0 °C. The yield is about 59%.

7. Use of Diethyl carbonate
Diethyl carbonate can be used to produce 3-ethyl-4-methyl-5-phenyl-3H-oxazol-2-one at temperature of 180 °C. It will need reagent K₂CO₃ with reaction time of 330 min. The yield is about 35%.

8. Other details of Diethyl carbonate
When you are using diethyl carbonate, please be cautious about it as the following:
It is flammable and toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, Diethyl carbonate is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).