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Molecule
2-Propenoic Acid, 3-Cyano-2-Hydroxy-, Ethyl Ester, Sodium Salt (1:1), (2E)-
CAS: 627076-29-3 · C6H7NNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627076-29-3
- Molecular Formula
- C6H7NNaO3
- Molecular Mass
- 164.12 g/mol
Identifiers
CAS Registry Number
627076-29-3
SMILES
CCOC(=O)/C(O)=CC#N.[Na]
InChI Key
CVDINRSYFUSYRE-WGCWOXMQSA-N
InChI
InChI=1S/C6H7NO3.Na/c1-2-10-6(9)5(8)3-4-7;/h3,8H,2H2,1H3;/b5-3+;
Names and Synonyms
- 2-Propenoic Acid, 3-Cyano-2-Hydroxy-, Ethyl Ester, Sodium Salt (1:1), (2E)- Synonym
- 2-Propenoic acid, 3-cyano-2-hydroxy-, ethyl ester, sodium salt (1:1), (2E)- Synonym
- 2-Propenoic acid, 3-cyano-2-hydroxy-, ethyl ester, sodium salt, (2E)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.11599999999999 g/mol | RDKit | |
| 164.116 g/mol | RDKit | |
| 165.124 g/mol | chempirical lib | |
| Canonical SMILES | [Na].N#CC=C(O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3.Na/c1-2-10-6(9)5(8)3-4-7;/h3,8H,2H2,1H3;/b5-3+; | CAS Common Chemistry |
| InChI Key | InChIKey=CVDINRSYFUSYRE-WGCWOXMQSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, 3-cyano-2-hydroxy-, ethyl ester, sodium salt (1:1), (2E)- | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.32 Ų | RDKit |
| LogP | 0.13418000000000002 | RDKit |
| 0.1342 | RDKit | |
| Molar Refractivity | 38.711800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 164.032362364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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
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MW = 164.12 g/mol. Edit any field — others recompute live.
