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2-Ethenyl-6-Methylpyridine
CAS: 1122-70-9 | C8H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-70-9
Molecular Formula:
C8H9N
Molecular Weight:
119.16699999999999 g/mol
Names and Synonyms:
2-Ethenyl-6-Methylpyridine
Pyridine, 2-ethenyl-6-methyl-
2-Picoline, 6-vinyl-
2-Ethenyl-6-methylpyridine
2-Methyl-6-vinylpyridine
Identifiers:
SMILES:
C=Cc1cccc(C)n1
InChI:
InChI=1S/C8H9N/c1-3-8-6-4-5-7(2)9-8/h3-6H,1H2,2H3
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 | 119.17 g/mol | Legacy Database |
| cas-boiling-point | 73 °C @ Press: 21 Torr None | Legacy Database |
| cas-canonical-smile | N=1C(C=C)=CC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9N/c1-3-8-6-4-5-7(2)9-8/h3-6H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VMWGBWNAHAUQIO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethenyl-6-methylpyridine None | Legacy Database |
| LogP | 2.0330199999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.16699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 39.06500000000001 | RDKit |
