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Propanoic Acid, 2,3-Dicyano-, Ethyl Ester
CAS: 40497-11-8 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40497-11-8
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.153 g/mol
Names and Synonyms:
Propanoic Acid, 2,3-Dicyano-, Ethyl Ester
2,3-Dicyanopropanoic acid ethyl ester
2,3-Dicyanopropionic acid ethyl ester
Ethyl 2,3-dicyanopropanoate
Ethyl 2,3-dicyanopropionate
Propionic acid, 2,3-dicyano-, ethyl ester
Propanoic acid, 2,3-dicyano-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C#N)CC#N
InChI:
InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 120-135 °C | Legacy Database | |
| cas-canonical-smile | N#CCC(C#N)C(=O)OCC | Legacy Database | |
| cas-inchi | InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NPZOLWMDTPEVEI-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Propanoic acid, 2,3-dicyano-, ethyl ester | Legacy Database | |
| LogP | 0.6029599999999999 | RDKit | |
| Molecular | Molecular Weight | 152.153 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.058577496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 73.88 Ų | RDKit |
| Molar | Molar Refractivity | 35.966 | RDKit |
