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Molecule
4-Tert-Butylpyridine
CAS: 3978-81-2 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3978-81-2
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
3978-81-2
SMILES
CC(C)(C)c1ccncc1
InChI Key
YSHMQTRICHYLGF-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
Names and Synonyms
- 4-Tert-Butylpyridine Synonym
- Pyridine, 4-(1,1-dimethylethyl)- Synonym
- Pyridine, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)pyridine Synonym
- 4-t-Butylpyridine Synonym
- 4-tert-Butylpyridine Synonym
- p-tert-Butylpyridine Synonym
- NSC 5104 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Boiling Point | 196.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSHMQTRICHYLGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41 °C | CAS Common Chemistry |
| Name | 4-tert-Butylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.3791 | RDKit |
| Molar Refractivity | 42.937000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| 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 = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
