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Molecule
Ethyl 3-Ethoxy-2-Propenoate
CAS: 1001-26-9 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1001-26-9
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
1001-26-9
SMILES
CCOC=CC(=O)OCC
InChI Key
ITQFPVUDTFABDH-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3
Names and Synonyms
- Ethyl 3-Ethoxy-2-Propenoate Common Name
- 2-Propenoic acid, 3-ethoxy-, ethyl ester Synonym
- Acrylic acid, 3-ethoxy-, ethyl ester Synonym
- Ethyl 3-ethoxy-2-propenoate Synonym
- Ethyl β-ethoxyacrylate Synonym
- Ethyl 3-ethoxyacrylate Synonym
- NSC 6828 Synonym
- 3-Ethoxy-2-propenoic acid ethyl ester Synonym
- 3-Ethoxyacrylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.994 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
| Boiling Point | 78.5-79.0 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 144.17 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
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