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Ethyl 3-Ethoxy-2-Propenoate
CAS: 1001-26-9 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1001-26-9
Molecular Formula:
C7H12O3
Molecular Weight:
144.17 g/mol
Names and Synonyms:
Ethyl 3-Ethoxy-2-Propenoate
3-Ethoxyacrylic acid ethyl ester
Ethyl 3-ethoxy-2-propenoate
Ethyl 3-ethoxyacrylate
Ethyl β-ethoxyacrylate
2-Propenoic acid, 3-ethoxy-, ethyl ester
3-Ethoxy-2-propenoic acid ethyl ester
NSC 6828
Acrylic acid, 3-ethoxy-, ethyl ester
Identifiers:
SMILES:
CCOC=CC(=O)OCC
InChI:
InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.17 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 78.5-79.0 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C=COCC None | Legacy Database |
| cas-density | 0.994 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ITQFPVUDTFABDH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl 3-ethoxy-2-propenoate None | Legacy Database |
| LogP | 1.0997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 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 | 37.399 | RDKit |
