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Ethyl Cyanoacetate
CAS: 105-56-6 | C5H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-56-6
Molecular Formula:
C5H7NO2
Molecular Weight:
113.116 g/mol
Names and Synonyms:
Ethyl Cyanoacetate
Acetic acid, 2-cyano-, ethyl ester
2-Cyanoacetic acid ethyl ester
3-Ethoxy-3-oxopropanenitrile
(Ethoxycarbonyl)acetonitrile
NSC 8844
Ethyl α-cyanoacetate
Ethyl 2-cyanoacetate
Ethyl cyanacetate
Malonic acid ethyl ester nitrile
Ethyl cyanoethanoate
Ethyl cyanoacetate
Cyanoacetic ester
Cyanoacetic acid ethyl ester
Acetic acid, cyano-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC#N
InChI:
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
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 |
|---|---|---|
| cas-density | 1.0560 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZIUSEGSNTOUIPT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -22 °C None | Legacy Database |
| cas-name | Ethyl cyanoacetate None | Legacy Database |
| wikipedia-name | Ethyl cyanoacetate None | Legacy Database |
| molecular_mass | 113.12 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_cyanoacetate None | Legacy Database |
| cas-boiling-point | 206.0 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)OCC None | Legacy Database |
| LogP | 0.46318 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.116 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.86299999999999 | RDKit |
