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4-Propylpyridine
CAS: 1122-81-2 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-81-2
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999996 g/mol
Names and Synonyms:
4-Propylpyridine
Pyridine, 4-propyl-
4-Propylpyridine
1-(4-Pyridyl)propane
4-n-Propylpyridine
NSC 967
Identifiers:
SMILES:
CCCc1ccncc1
InChI:
InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0341 | RDKit |
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 185 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC(=CC1)CCC None | Legacy Database |
| cas-density | 0.9250 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JAWZAONCXMJLFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131-131.6 °C None | Legacy Database |
| cas-name | 4-Propylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.232000000000006 | RDKit |
