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Molecule
Acetic Acid, 2-Cyano-, 2-Methoxyethyl Ester
CAS: 10258-54-5 · C6H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10258-54-5
- Molecular Formula
- C6H9NO3
- Molecular Mass
- 143.14 g/mol
Identifiers
CAS Registry Number
10258-54-5
SMILES
COCCOC(=O)CC#N
InChI Key
SGLKIEOMYXTGBH-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3
Names and Synonyms
- Acetic Acid, 2-Cyano-, 2-Methoxyethyl Ester Systematic Name
- Acetic acid, 2-cyano-, 2-methoxyethyl ester Synonym
- Acetic acid, cyano-, 2-methoxyethyl ester Synonym
- Ethanol, 2-methoxy-, cyanoacetate Synonym
- 2-Methoxyethyl cyanoacetate Synonym
- Cyanoacetic acid, 2-methoxyethyl ester Synonym
- Cyanoacetic acid, β-methoxyethyl ester Synonym
- 2-Methoxyethyl 2-cyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.14 g/mol | CAS Common Chemistry |
| 143.142 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)OCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGLKIEOMYXTGBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-cyano-, 2-methoxyethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.32 Ų | RDKit |
| LogP | 0.08967999999999998 | RDKit |
| 0.0897 | RDKit | |
| Molar Refractivity | 33.06499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO3.
