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Propanoic Acid, 2-Cyano-2-Methyl-, Ethyl Ester
CAS: 1572-98-1 | C7H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1572-98-1
Molecular Formula:
C7H11NO2
Molecular Weight:
141.17 g/mol
Names and Synonyms:
Propanoic Acid, 2-Cyano-2-Methyl-, Ethyl Ester
Propanoic acid, 2-cyano-2-methyl-, ethyl ester
Propionic acid, 2-cyano-2-methyl-, ethyl ester
Ethyl 2-cyano-2-methylpropionate
2-Cyano-2-(ethoxycarbonyl)propane
Ethyl 2-cyano-2-methylpropanoate
Ethyl 2-cyanoisobutyrate
2,2-Dimethyl-2-cyanoacetic acid ethyl ester
NSC 402029
Cyanodimethylacetic acid ethyl ester
Ethyl 2-cyano-2,2-dimethylacetate
2-Cyano-2-methylpropionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)(C)C#N
InChI:
InChI=1S/C7H11NO2/c1-4-10-6(9)7(2,3)5-8/h4H2,1-3H3
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 | 141.17 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 185 °C None | Legacy Database |
| cas-canonical-smile | N#CC(C(=O)OCC)(C)C None | Legacy Database |
| cas-density | 0.971 g/cm3 @ Temp: 26 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NO2/c1-4-10-6(9)7(2,3)5-8/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FYGRPGOHQCPZCV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propanoic acid, 2-cyano-2-methyl-, ethyl ester None | Legacy Database |
| LogP | 1.09928 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.17 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.078978592 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 | 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 | 36.026999999999994 | RDKit |
