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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 Mass:
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
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Density
0.97 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 | 141.17 g/mol | CAS Common Chemistry |
| 141.078978592 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.971 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C(=O)OCC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2/c1-4-10-6(9)7(2,3)5-8/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYGRPGOHQCPZCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2-cyano-2-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.09928 | RDKit |
| Molar Refractivity | 36.026999999999994 | RDKit |
