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Molecule
2-Ethenyl-6-Methylpyridine
CAS: 1122-70-9 · C8H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-70-9
- Molecular Formula
- C8H9N
- Molecular Mass
- 119.17 g/mol
Identifiers
CAS Registry Number
1122-70-9
SMILES
C=Cc1cccc(C)n1
InChI Key
VMWGBWNAHAUQIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N/c1-3-8-6-4-5-7(2)9-8/h3-6H,1H2,2H3
Names and Synonyms
- 2-Ethenyl-6-Methylpyridine Synonym
- Pyridine, 2-ethenyl-6-methyl- Synonym
- 2-Picoline, 6-vinyl- Synonym
- 2-Ethenyl-6-methylpyridine Synonym
- 2-Methyl-6-vinylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.17 g/mol | CAS Common Chemistry |
| 119.16699999999999 g/mol | RDKit | |
| 119.167 g/mol | RDKit | |
| Canonical SMILES | N=1C(C=C)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N/c1-3-8-6-4-5-7(2)9-8/h3-6H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMWGBWNAHAUQIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethenyl-6-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.0330199999999996 | RDKit |
| 2.033 | RDKit | |
| Molar Refractivity | 39.06500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 119.073499288 g/mol | RDKit |
| Boiling Point | 73 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 119.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N.
