Back to Search
2-Hexylpyridine
CAS: 1129-69-7 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1129-69-7
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
2-Hexylpyridine
Pyridine, 2-hexyl-
2-Hexylpyridine
2-(n-Hexyl)pyridine
Identifiers:
SMILES:
CCCCCCc1ccccn1
InChI:
InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
Key Properties
Boiling Point
100 °C @ Press: 0.1 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.264 g/mol | RDKit | |
| 163.136099544 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZLJDTKLZIMONR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hexylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.2044000000000015 | RDKit |
| Molar Refractivity | 52.08300000000004 | RDKit |
