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3-Ethoxy-2-Propenenitrile
CAS: 61310-53-0 | C5H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61310-53-0
Molecular Formula:
C5H7NO
Molecular Weight:
97.117 g/mol
Names and Synonyms:
3-Ethoxy-2-Propenenitrile
NSC 27790
β-Ethoxyacrylonitrile
3-Ethoxyacrylonitrile
3-Ethoxy-2-propenenitrile
Acrylonitrile, 3-ethoxy-
2-Propenenitrile, 3-ethoxy-
Identifiers:
SMILES:
CCOC=CC#N
InChI:
InChI=1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.06018 | RDKit |
| cas-inchi | InChI=1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HUPVIAINOSTNBJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Ethoxy-2-propenenitrile None | Legacy Database |
| cas-density | 0.925 g/cm3 @ Temp: 25 °C None | Legacy Database |
| molecular_mass | 97.12 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 71-72 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | N#CC=COCC None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.37899999999999 | RDKit |
