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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 Mass:
118.13 g/mol
Names and Synonyms:
Diethyl Carbonate
Carbonic acid, diethyl ester
Diatol
Diethyl carbonate
Eufin
Ethyl carbonate ((EtO)2CO)
Ethyl carbonate
DEC
NSC 8849
Diatol (carbonate)
H-DEC
Identifiers:
SMILES:
CCOC(=O)OCC
InChI:
InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3
Key Properties
Boiling Point
126 °C
CAS Common Chemistry
Melting Point
-43 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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 |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13199999999999 g/mol | RDKit | |
| 118.06299418 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9752 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_carbonate | CAS Common Chemistry |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIFBSDVPJOWBCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43 °C | CAS Common Chemistry |
| Name | Diethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.1794 | RDKit |
| Molar Refractivity | 28.647999999999985 | RDKit |
