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Diethyl Carbonate
CAS: 105-58-8 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-58-8
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999999 g/mol
Names and Synonyms:
Diethyl Carbonate
NSC 8849
DEC
Ethyl carbonate
Diatol
Carbonic acid, diethyl ester
Diatol (carbonate)
Eufin
Diethyl carbonate
H-DEC
Ethyl carbonate ((EtO)2CO)
Identifiers:
SMILES:
CCOC(=O)OCC
InChI:
InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 118.13 g/mol | Legacy Database |
density | 0.98 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Diethyl_carbonate None | Legacy Database |
cas-boiling-point | 126 °C None | Legacy Database |
cas-canonical-smile | O=C(OCC)OCC None | Legacy Database |
cas-density | 0.9752 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=OIFBSDVPJOWBCH-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -43 °C None | Legacy Database |
cas-name | Diethyl carbonate None | Legacy Database |
wikipedia-name | Diethyl carbonate None | Legacy Database |
LogP | 1.1794 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 118.13199999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 118.06299418 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 28.647999999999985 | RDKit |