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2-Ethoxyethyl 2-Cyanoacetate
CAS: 32804-77-6 | C7H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32804-77-6
Molecular Formula:
C7H11NO3
Molecular Mass:
157.17 g/mol
Names and Synonyms:
2-Ethoxyethyl 2-Cyanoacetate
Acetic acid, 2-cyano-, 2-ethoxyethyl ester
Acetic acid, cyano-, 2-ethoxyethyl ester
2-Ethoxyethyl 2-cyanoacetate
Cyanoacetic acid, 2-ethoxyethyl ester
2-Ethoxyethyl cyanoacetate
Identifiers:
SMILES:
CCOCCOC(=O)CC#N
InChI:
InChI=1S/C7H11NO3/c1-2-10-5-6-11-7(9)3-4-8/h2-3,5-6H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.073893212 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)OCCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c1-2-10-5-6-11-7(9)3-4-8/h2-3,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMCLCZMPTREESK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxyethyl 2-cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.32 Ų | RDKit |
| LogP | 0.47978 | RDKit |
| Molar Refractivity | 37.682 | RDKit |
