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2,6-Di-Tert-Butylpyridine
CAS: 585-48-8 | C13H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-48-8
Molecular Formula:
C13H21N
Molecular Mass:
191.32 g/mol
Names and Synonyms:
2,6-Di-Tert-Butylpyridine
Pyridine, 2,6-bis(1,1-dimethylethyl)-
Pyridine, 2,6-di-tert-butyl-
2,6-Bis(1,1-dimethylethyl)pyridine
2,6-Di-tert-butylpyridine
NSC 175805
2,6-Ditert-butylpyridine
Identifiers:
SMILES:
CC(C)(C)c1cccc(C(C)(C)C)n1
InChI:
InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3
Key Properties
Boiling Point
100-101 °C
CAS Common Chemistry
Melting Point
2.2 °C
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 | 191.32 g/mol | CAS Common Chemistry |
| 191.31799999999996 g/mol | RDKit | |
| 191.167399672 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 |
| LogP | 3.6766000000000023 | RDKit |
| Molar Refractivity | 61.63700000000005 | RDKit |
