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2-Propylpyridine
CAS: 622-39-9 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-39-9
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999996 g/mol
Names and Synonyms:
2-Propylpyridine
Pyridine, 2-propyl-
2-Propylpyridine
Conyrine
1-(2-Pyridyl)propane
2-n-Propylpyridine
NSC 966
Identifiers:
SMILES:
CCCc1ccccn1
InChI:
InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 167 °C None | Legacy Database |
| LogP | 2.0341 | RDKit |
| cas-canonical-smile | N=1C=CC=CC1CCC None | Legacy Database |
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-density | 0.9119 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OIALIKXMLIAOSN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 2 °C None | Legacy Database |
| cas-name | 2-Propylpyridine None | Legacy Database |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.232000000000006 | RDKit |
