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2-Ethenyl-5-Ethylpyridine
CAS: 5408-74-2 | C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5408-74-2
Molecular Formula:
C9H11N
Molecular Weight:
133.194 g/mol
Names and Synonyms:
2-Ethenyl-5-Ethylpyridine
2-Vinyl-5-ethylpyridine
NSC 8395
5-Ethyl-2-vinylpyridine
2-Ethenyl-5-ethylpyridine
Pyridine, 5-ethyl-2-vinyl-
Pyridine, 2-ethenyl-5-ethyl-
Identifiers:
SMILES:
C=Cc1ccc(CC)cn1
InChI:
InChI=1S/C9H11N/c1-3-8-5-6-9(4-2)10-7-8/h4-7H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.19 g/mol | Legacy Database |
| cas-boiling-point | 64-65 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=C(C=CC1C=C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H11N/c1-3-8-5-6-9(4-2)10-7-8/h4-7H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YQUDMNIUBTXLSX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethenyl-5-ethylpyridine None | Legacy Database |
| LogP | 2.287 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.706000000000024 | RDKit |
