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Acetic Acid, 2-Cyano-, 2-Methoxyethyl Ester
CAS: 10258-54-5 | C6H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10258-54-5
Molecular Formula:
C6H9NO3
Molecular Weight:
143.142 g/mol
Names and Synonyms:
Acetic Acid, 2-Cyano-, 2-Methoxyethyl Ester
2-Methoxyethyl 2-cyanoacetate
2-Methoxyethyl cyanoacetate
Cyanoacetic acid, β-methoxyethyl ester
Ethanol, 2-methoxy-, cyanoacetate
Acetic acid, cyano-, 2-methoxyethyl ester
Cyanoacetic acid, 2-methoxyethyl ester
Acetic acid, 2-cyano-, 2-methoxyethyl ester
Identifiers:
SMILES:
COCCOC(=O)CC#N
InChI:
InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.058243148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.32 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.08967999999999998 | RDKit |
| molecular_mass | 143.14 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC(=O)OCCOC None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SGLKIEOMYXTGBH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acetic acid, 2-cyano-, 2-methoxyethyl ester None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.06499999999999 | RDKit |
