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Molecule
2-Hexylpyridine
CAS: 1129-69-7 · C11H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1129-69-7
- Molecular Formula
- C11H17N
- Molecular Mass
- 163.26 g/mol
Identifiers
CAS Registry Number
1129-69-7
SMILES
CCCCCCc1ccccn1
InChI Key
NZLJDTKLZIMONR-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Hexylpyridine Systematic Name
- Pyridine, 2-hexyl- Synonym
- 2-Hexylpyridine Synonym
- 2-(n-Hexyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.264 g/mol | RDKit | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.2044000000000015 | RDKit |
| 3.2044 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 52.08300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 163.136099544 g/mol | RDKit |
| Boiling Point | 100 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 163.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
