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Molecule
2,6-Di-Tert-Butyl-4-Methylpyridine
CAS: 38222-83-2 · C14H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38222-83-2
- Molecular Formula
- C14H23N
- Molecular Mass
- 205.34 g/mol
Identifiers
CAS Registry Number
38222-83-2
SMILES
Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1
InChI Key
HVHZEKKZMFRULH-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7/h8-9H,1-7H3
Names and Synonyms
- 2,6-Di-Tert-Butyl-4-Methylpyridine Synonym
- Pyridine, 2,6-bis(1,1-dimethylethyl)-4-methyl- Synonym
- 4-Picoline, 2,6-di-tert-butyl- Synonym
- 2,6-Bis(1,1-dimethylethyl)-4-methylpyridine Synonym
- 2,6-Di-tert-butyl-4-methylpyridine Synonym
- 4-Methyl-2,6-di-tert-butylpyridine Synonym
- 2,6-Bis(tert-butyl)-4-methylpyridine Synonym
- NSC 175792 Synonym
- DTBMP Synonym
- 2,6-Ditert-butyl-4-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.34 g/mol | CAS Common Chemistry |
| 205.345 g/mol | RDKit | |
| Canonical SMILES | N=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7/h8-9H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVHZEKKZMFRULH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-32 °C | CAS Common Chemistry |
| Name | 2,6-Di-tert-butyl-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.985020000000003 | RDKit |
| 3.985 | RDKit | |
| 4.09 | chempirical lib | |
| Molar Refractivity | 66.37400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 205.183049736 g/mol | RDKit |
| Boiling Point | 148-153 °C @ 95 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
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140
120
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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 = 205.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23N.
