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Ethyl 2-Cyanopropanoate
CAS: 1572-99-2 | C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1572-99-2
Molecular Formula:
C6H9NO2
Molecular Mass:
127.14 g/mol
Names and Synonyms:
Ethyl 2-Cyanopropanoate
Propanoic acid, 2-cyano-, ethyl ester
Propionic acid, 2-cyano-, ethyl ester
Ethyl 2-cyanopropanoate
Ethyl 2-cyanopropionate
Ethyl α-cyanopropionate
2-Cyanopropanoic acid ethyl ester
NSC 68508
2-Cyanopropionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)C#N
InChI:
InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
Key Properties
Boiling Point
89-90 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.00 g/cm³
CAS Common Chemistry
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 | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.063328528 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.998 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 89-90 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIHRVXYXORIINI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-cyanopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 0.7091799999999999 | RDKit |
| Molar Refractivity | 31.409999999999986 | RDKit |
