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Molecule
4-Propylpyridine
CAS: 1122-81-2 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-81-2
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
1122-81-2
SMILES
CCCc1ccncc1
InChI Key
JAWZAONCXMJLFT-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3
Names and Synonyms
- 4-Propylpyridine Synonym
- Pyridine, 4-propyl- Synonym
- 4-Propylpyridine Synonym
- 1-(4-Pyridyl)propane Synonym
- 4-n-Propylpyridine Synonym
- NSC 967 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 | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9250 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAWZAONCXMJLFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-131.6 °C | CAS Common Chemistry |
| Name | 4-Propylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.0341 | RDKit |
| Molar Refractivity | 38.232000000000006 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
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 = 121.18 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
