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Molecule
4-Ethylpyridine
CAS: 536-75-4 · C7H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 536-75-4
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
536-75-4
SMILES
CCc1ccncc1
InChI Key
VJXRKZJMGVSXPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3
Names and Synonyms
- 4-Ethylpyridine Synonym
- Pyridine, 4-ethyl- Synonym
- 4-Ethylpyridine Synonym
- γ-Ethylpyridine Synonym
- NSC 822 Synonym
- NSC 965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999998 g/mol | RDKit | |
| 107.156 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9404 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 168.3 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJXRKZJMGVSXPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -90.5 °C | CAS Common Chemistry |
| Name | 4-Ethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.644 | RDKit |
| Molar Refractivity | 33.614999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 107.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 107.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
