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Molecule
2-Ethoxyethyl 2-Cyanoacetate
CAS: 32804-77-6 · C7H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32804-77-6
- Molecular Formula
- C7H11NO3
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
32804-77-6
SMILES
CCOCCOC(=O)CC#N
InChI Key
UMCLCZMPTREESK-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3/c1-2-10-5-6-11-7(9)3-4-8/h2-3,5-6H2,1H3
Names and Synonyms
- 2-Ethoxyethyl 2-Cyanoacetate Systematic Name
- Acetic acid, 2-cyano-, 2-ethoxyethyl ester Synonym
- Acetic acid, cyano-, 2-ethoxyethyl ester Synonym
- 2-Ethoxyethyl 2-cyanoacetate Synonym
- Cyanoacetic acid, 2-ethoxyethyl ester Synonym
- 2-Ethoxyethyl cyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.169 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 |
| 0.4798 | RDKit | |
| Molar Refractivity | 37.682 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 157.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
