Basic information
- Standard SMILES
CCOC(=O)OCC- InChIKey
OIFBSDVPJOWBCH-UHFFFAOYSA-N- Molecular formula
- C5H10O3
- Average molar mass
- 118.13 g/mol
- Monoisotopic mass
- 118.06299418
Names & identifiers
- Preferred name
- Diethyl Carbonate
- IUPAC
- diethyl carbonate
- English name
- Diethyl carbonate
- Molecular formula
- C5H10O3
- Molecular weight
- 118.13
Names & synonyms
DIETHYL CARBONATE105-58-8Ethyl carbonateCarbonic acid diethyl esterEufinCarbonic acid, diethyl esterDiatolCarbonic etherDiaethylcarbonatDiethylkarbonatEthyl carbonate ((EtO)2CO)NCI-C60899
Show more names
DiethylcarbonatCED2-CHLORO-N,N-DIETHYLAMINE HYDROCHLORIDETGFBprogressiveDiethyl carbote2-DIETHYLAMINO ETHYLCHLORIDE HCL
Diethylester kyseliny uhliciteDTXSID30250413UA92692HGNSC-8849DTXCID105041RefChem:133406203-311-1diethylcarbonate
Database identifiers
- CAS
105-58-8、440671-47-6- PubChem CID
- 7766
- DTXSID
DTXSID3025041- ChEMBL
CHEMBL1533495- ChEBI
CHEBI:173463- UNII
- 3UA92692HG
- EC Number
- 203-311-1、803-728-4
- Nikkaji
- J5.045H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62
Physicochemical properties
- Melting point
- -43 °C · -43 °C (lit.)
- Boiling point
- 126 · 126-128 °C (lit.)
- Density
- 0.975 g/mL · 0.975 g/mL at 25 °C (lit.)
- vapor density
- 4.1 · 4.1 (vs air)
- vapor pressure
- 10 mm · 10 mm Hg ( 23.8 °C)
- refractive index
- 20 · n20/D 1.384(lit.)
- FLAVIS Number
- 9.481 · 09.481 | Diethyl carbonate
- Flash point
- 88 °F · 88 °F
- storage temp.
- no restrictions.
- solubility
- 18.8 mg/l · 18.8mg/l insoluble
- form
- Liquid
- color
- Clear
- Odor
- Pleasant, etheral; mild and nonresidual.
- PH
- 6.3 · 6.3 (1g/l, H2O)
- explosive limit
- 1.4 · 1.4-11.0%(V)
- biological source
- mouse
- Water Solubility
- Negligible
- Sensitive
- Moisture Sensitive
- Merck
- 14 · 14,3780
- BRN
- 956591 · 956591
- Henry's Law Constant
- 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Dielectric constant
- 2.8 · 2.8(Ambient)
- Stability
- Stable. Flammable. Incompatible with strong acids, strong bases, reducing agents, oxidizing agents. Protect from moisture.
- InChI
- 1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
- InChIKey
- OIFBSDVPJOWBCH-UHFFFAOYSA-N
- SMILES
- O=C(OCC)OCC
- LogP
- 1.21 at · 1.21 at 25℃
- Surface tension
- 29.2 mN/m · 29.2 mN/m at 273.18K
- CAS DataBase Reference
- 105 · 105-58-8(CAS DataBase Reference)
- FDA UNII
- 3 UA92692HG · 3UA92692HG
- NIST Chemistry Reference
- Carbonic acid, diethyl ester(105-58-8)
- EPA Substance Registry System
- Diethyl carbonate (105-58-8)
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi
- Risk Statements
- 23 · 23/24/25-36/37/38-10
- Safety Statements
- 26 · 26-36-45-16-23
- RIDADR
- 2366 · UN 2366
- WGK Germany
- 3 · 3
- RTECS
- 1050000 · YE1050000
- F
- 21 · 21
- Autoignition Temperature
- 445 °C · 445 °C
- TSCA
- TSCA listed
- HS Code
- 2920 · 2920 90 10
- HazardClass
- 3 · 3
- PackingGroup
- III
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Hazardous Substances Data
- 105 · 105-58-8(Hazardous Substances Data)
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 4900 mg/kgLC50 (inhalation) > 21 mg/kg (mouse)TDL0 500 mg/kg (mouse)LD50 (s.c.) 8500 mg/kg (rat)
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YE1050000
- ridadr
- UN 2366
- hs_code
- 2920 90 10
- Toxicity
- LD50 orally in Rabbit: > 4900 mg/kgLC50 (inhalation) > 21 mg/kg (mouse)TDL0 500 mg/kg (mouse)LD50 (s.c.) 8500 mg/kg (rat)
- risk_code
- 23/24/25-36/37/38-10
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- T,Xi
- safety_code
- 26-36-45-16-23
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H319-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Autoignition Temperature
- 445 °C
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P403+P235
- Hazardous Substances Data
- 105-58-8(Hazardous Substances Data)
Chemistry & industry
Applications
UsesDiethyl carbonate (DEC) is generally used in the C-alkoxycarbonylation of enolate anions, aryl and alkyl cyanides. It reacts with 1,2-amino alcohols to yield corresponding 2-oxazolidinones. Additionally, DEC is also used as a component of electrolyte solution in lithium ion batteries.
General DescriptionDiethyl carbonate appears as a colorless liquid with a mild pleasant odor. It is slightly less dense than water and insoluble in water.
Preparation methods
PreparationDiethyl carbonate is prepared by reaction of phosgene and ethyl alcohol to produce ethyl chlorocarbonate followed by reaction with anhydrous ethylalcohol at elevated temperatures. direct synthesis of diethyl carbonate (dec) by carboxylation of ethanol with co2 was investigated over ceria catalysts.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: Diethyl carbonate is a carbonate ester.
Related reactions
642 records
Linked notes
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