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Molecule
2,6-Di-Tert-Butylpyridine
CAS: 585-48-8 · C13H21N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-48-8
- Molecular Formula
- C13H21N
- Molecular Mass
- 191.32 g/mol
Identifiers
CAS Registry Number
585-48-8
SMILES
CC(C)(C)c1cccc(C(C)(C)C)n1
InChI Key
UWKQJZCTQGMHKD-UHFFFAOYSA-N
InChI
InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3
Names and Synonyms
- 2,6-Di-Tert-Butylpyridine Systematic Name
- Pyridine, 2,6-di-tert-butyl- Synonym
- 2,6-Bis(1,1-dimethylethyl)pyridine Synonym
- 2,6-Di-tert-butylpyridine Synonym
- NSC 175805 Synonym
- Pyridine, 2,6-bis(1,1-dimethylethyl)- Synonym
- 2,6-Ditert-butylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.32 g/mol | CAS Common Chemistry |
| 191.31799999999996 g/mol | RDKit | |
| 191.318 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Di-tert-butylpyridine | CAS Common Chemistry |
| Boiling Point | 100-101 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWKQJZCTQGMHKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.2 °C | CAS Common Chemistry |
| Name | 2,6-Di-tert-butylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.6766000000000023 | RDKit |
| 3.6766 | RDKit | |
| 3.7 | chempirical lib | |
| Molar Refractivity | 61.63700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 191.167399672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 191.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H21N.
