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Molecule
Propanoic Acid, 2-Cyano-2-Methyl-, Ethyl Ester
CAS: 1572-98-1 · C7H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1572-98-1
- Molecular Formula
- C7H11NO2
- Molecular Mass
- 141.17 g/mol
Identifiers
CAS Registry Number
1572-98-1
SMILES
CCOC(=O)C(C)(C)C#N
InChI Key
FYGRPGOHQCPZCV-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO2/c1-4-10-6(9)7(2,3)5-8/h4H2,1-3H3
Names and Synonyms
- Propanoic Acid, 2-Cyano-2-Methyl-, Ethyl Ester Synonym
- Propanoic acid, 2-cyano-2-methyl-, ethyl ester Synonym
- Propionic acid, 2-cyano-2-methyl-, ethyl ester Synonym
- Ethyl 2-cyano-2-methylpropionate Synonym
- 2-Cyano-2-(ethoxycarbonyl)propane Synonym
- Ethyl 2-cyano-2-methylpropanoate Synonym
- Ethyl 2-cyanoisobutyrate Synonym
- 2,2-Dimethyl-2-cyanoacetic acid ethyl ester Synonym
- NSC 402029 Synonym
- Cyanodimethylacetic acid ethyl ester Synonym
- Ethyl 2-cyano-2,2-dimethylacetate Synonym
- 2-Cyano-2-methylpropionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.17 g/mol | CAS Common Chemistry |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.971 g/cm3 @ 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 |
| 1.0993 | RDKit | |
| 1.19 | chempirical lib | |
| Molar Refractivity | 36.026999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 141.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 141.17 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO2.
