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2,3,6-Trimethylpyridine
CAS: 1462-84-6 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1462-84-6
Molecular Formula:
C8H11N
Molecular Mass:
121.18 g/mol
Names and Synonyms:
2,3,6-Trimethylpyridine
Pyridine, 2,3,6-trimethyl-
2,3,6-Trimethylpyridine
2,3,6-Collidine
NSC 76593
Identifiers:
SMILES:
Cc1ccc(C)c(C)n1
InChI:
InChI=1S/C8H11N/c1-6-4-5-7(2)9-8(6)3/h4-5H,1-3H3
Key Properties
Boiling Point
171.6 °C
CAS Common Chemistry
Melting Point
143-144 °C
CAS Common Chemistry
Density
0.92 g/cm³
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 | 121.18 g/mol | CAS Common Chemistry |
| 121.183 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9220 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 171.6 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-6-4-5-7(2)9-8(6)3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTBIMNXEDGNJFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 2,3,6-Trimethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.00686 | RDKit |
| Molar Refractivity | 38.44800000000001 | RDKit |
