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4-Tert-Butylpyridine
CAS: 3978-81-2 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3978-81-2
Molecular Formula:
C9H13N
Molecular Weight:
135.20999999999998 g/mol
Names and Synonyms:
4-Tert-Butylpyridine
Pyridine, 4-(1,1-dimethylethyl)-
Pyridine, 4-tert-butyl-
4-(1,1-Dimethylethyl)pyridine
4-t-Butylpyridine
4-tert-Butylpyridine
p-tert-Butylpyridine
NSC 5104
Identifiers:
SMILES:
CC(C)(C)c1ccncc1
InChI:
InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.21 g/mol | Legacy Database |
| cas-boiling-point | 196.5 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC(=CC1)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YSHMQTRICHYLGF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -41 °C None | Legacy Database |
| cas-name | 4-tert-Butylpyridine None | Legacy Database |
| LogP | 2.3791 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.937000000000026 | RDKit |
