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Molecule
5-Ethyl-2-Methylpyridine
CAS: 104-90-5 · C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-90-5
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
104-90-5
SMILES
CCc1ccc(C)nc1
InChI Key
NTSLROIKFLNUIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
Names and Synonyms
- 5-Ethyl-2-Methylpyridine Systematic Name
- Pyridine, 5-ethyl-2-methyl- Synonym
- 2-Picoline, 5-ethyl- Synonym
- 5-Ethyl-2-methylpyridine Synonym
- Aldehydine Synonym
- 5-Ethyl-α-picoline Synonym
- 5-Ethyl-2-picoline Synonym
- 2-Methyl-5-ethylpyridine Synonym
- 6-Methyl-3-ethylpyridine Synonym
- 3-Ethyl-6-methylpyridine Synonym
- Aldehydecollidine Synonym
- Collidine, aldehydecollidine Synonym
- NSC 1984 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999998 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9184 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Ethyl-2-methylpyridine | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(C=CC1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTSLROIKFLNUIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70.9 °C | CAS Common Chemistry |
| Name | 5-Ethyl-2-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 | 1.9524199999999998 | RDKit |
| 1.9524 | RDKit | |
| Molar Refractivity | 38.35200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
| Boiling Point | 177.8 °C @ 747 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 121.18 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
