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Molecule
3-Ethyl-4-Methylpyridine
CAS: 529-21-5 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 529-21-5
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
529-21-5
SMILES
CCc1cnccc1C
InChI Key
JDQNYWYMNFRKNQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-3-8-6-9-5-4-7(8)2/h4-6H,3H2,1-2H3
Names and Synonyms
- 3-Ethyl-4-Methylpyridine Synonym
- Pyridine, 3-ethyl-4-methyl- Synonym
- 4-Picoline, 3-ethyl- Synonym
- 3-Ethyl-4-methylpyridine Synonym
- β-Collidine Synonym
- β-Ethyl-γ-methylpyridine Synonym
- 3-Ethyl-γ-picoline Synonym
- 3-Ethyl-4-picoline Synonym
- 4-Methyl-3-ethylpyridine Synonym
- NSC 62016 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999996 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9458 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=C(C1)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-3-8-6-9-5-4-7(8)2/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDQNYWYMNFRKNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethyl-4-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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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Quick conversion
MW = 121.18 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
