Back to Search
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 Mass:
144.17 g/mol
Names and Synonyms:
Ethyl 3-Ethoxy-2-Propenoate
2-Propenoic acid, 3-ethoxy-, ethyl ester
Acrylic acid, 3-ethoxy-, ethyl ester
Ethyl 3-ethoxy-2-propenoate
Ethyl β-ethoxyacrylate
Ethyl 3-ethoxyacrylate
NSC 6828
3-Ethoxy-2-propenoic acid ethyl ester
3-Ethoxyacrylic acid 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
Key Properties
Boiling Point
78.5-79.0 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.99 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 | 144.17 g/mol | CAS Common Chemistry |
| 144.078644244 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.994 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 78.5-79.0 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=COCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITQFPVUDTFABDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-ethoxy-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.0997 | RDKit |
| Molar Refractivity | 37.399 | RDKit |
