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Molecule
2-Ethenyl-5-Ethylpyridine
CAS: 5408-74-2 · C9H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5408-74-2
- Molecular Formula
- C9H11N
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
5408-74-2
SMILES
C=Cc1ccc(CC)cn1
InChI Key
YQUDMNIUBTXLSX-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N/c1-3-8-5-6-9(4-2)10-7-8/h4-7H,2-3H2,1H3
Names and Synonyms
- 2-Ethenyl-5-Ethylpyridine Systematic Name
- Pyridine, 2-ethenyl-5-ethyl- Synonym
- Pyridine, 5-ethyl-2-vinyl- Synonym
- 2-Ethenyl-5-ethylpyridine Synonym
- 5-Ethyl-2-vinylpyridine Synonym
- NSC 8395 Synonym
- 2-Vinyl-5-ethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.194 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(C=CC1C=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-3-8-5-6-9(4-2)10-7-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQUDMNIUBTXLSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethenyl-5-ethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.287 | RDKit |
| Molar Refractivity | 43.706000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 133.089149352 g/mol | RDKit |
| Boiling Point | 64-65 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 133.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N.
