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Ethyl Methyl Carbonate
CAS: 623-53-0 | C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-53-0
Molecular Formula:
C4H8O3
Molecular Weight:
104.10499999999999 g/mol
Names and Synonyms:
Ethyl Methyl Carbonate
Carbonic acid, ethyl methyl ester
Ethyl methyl carbonate
Methyl ethyl carbonate
EMC
Ethylene methyl carbonate
Identifiers:
SMILES:
CCOC(=O)OC
InChI:
InChI=1S/C4H8O3/c1-3-7-4(5)6-2/h3H2,1-2H3
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7893000000000001 | RDKit |
| molecular_mass | 104.10 g/mol | Legacy Database |
| cas-boiling-point | 106.5-107 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O3/c1-3-7-4(5)6-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JBTWLSYIZRCDFO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -53.8 °C None | Legacy Database |
| cas-name | Ethyl methyl carbonate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.030999999999988 | RDKit |
