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3-Ethoxypropanenitrile
CAS: 2141-62-0 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2141-62-0
Molecular Formula:
C5H9NO
Molecular Mass:
99.13 g/mol
Names and Synonyms:
3-Ethoxypropanenitrile
Propanenitrile, 3-ethoxy-
Propionitrile, 3-ethoxy-
Propionitrile, β-ethoxy-
3-Ethoxypropanenitrile
β-Ethoxypropionitrile
3-Ethoxypropionitrile
Ethyl β-cyanoethyl ether
NSC 7767
Identifiers:
SMILES:
CCOCCC#N
InChI:
InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3
Key Properties
Boiling Point
171 °C
CAS Common Chemistry
Melting Point
48.9 °C
CAS Common Chemistry
Density
0.89 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 | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.068413908 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8904 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCWQZPJHHVLHSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.9 °C | CAS Common Chemistry |
| Name | 3-Ethoxypropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 0.9365800000000001 | RDKit |
| Molar Refractivity | 26.72299999999999 | RDKit |
