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Ethyl (Ethoxymethylene)Cyanoacetate
CAS: 94-05-3 | C8H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-05-3
- Molecular Formula
- C8H11NO3
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
94-05-3
SMILES
CCOC=C(C#N)C(=O)OCC
InChI Key
KTMGNAIGXYODKQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3
Names and Synonyms
- Ethyl (Ethoxymethylene)Cyanoacetate Synonym
- 2-Propenoic acid, 2-cyano-3-ethoxy-, ethyl ester Synonym
- Acrylic acid, 2-cyano-3-ethoxy-, ethyl ester Synonym
- Ethyl 2-cyano-3-ethoxyacrylate Synonym
- Ethyl 2-cyano-3-ethoxy-2-propenoate Synonym
- Ethyl (ethoxymethylene)cyanoacetate Synonym
- Ethyl 3-ethoxy-2-cyanoacrylate Synonym
- Ethyl α-(ethoxymethylene)-α-cyanoacetate Synonym
- Ethyl cyano(ethoxymethylene)acetate Synonym
- Ethyl 2-cyano-3-ethoxypropenoate Synonym
- 2-Cyano-3-ethoxy-2-propenoic acid ethyl ester Synonym
- Ethyl 2-(ethoxymethylene)-2-cyanoacetate Synonym
- Ethyl cyano(ethoxymethylidene)acetate Synonym
- NSC 27797 Synonym
- NSC 31579 Synonym
- NSC 62026 Synonym
- 2-(Ethoxymethylene)-2-cyanoacetic acid ethyl ester Synonym
- 2-Cyano-3-ethoxyacrylic acid ethyl ester Synonym
- Ethyl 2-cyano-3-(ethyloxy)-2-propenoate Synonym
- Ethyl 2-cyano-2-(ethoxymethylene)acetate Synonym
- Ethyl 2-ethoxymethylidenecyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.17999999999998 g/mol | RDKit | |
| Canonical SMILES | N#CC(=COCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KTMGNAIGXYODKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | Ethyl (ethoxymethylene)cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.31999999999999 Ų | RDKit |
| 59.32 Ų | RDKit | |
| LogP | 0.99348 | RDKit |
| 0.9935 | RDKit | |
| 0.94 | chempirical lib | |
| Molar Refractivity | 41.95500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 169.073893212 g/mol | RDKit |
| Boiling Point | 150-155 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C8H11NO3.
