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2,6-Dimethylpyrazine
CAS: 108-50-9 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-50-9
Molecular Formula:
C6H8N2
Molecular Mass:
108.14 g/mol
Names and Synonyms:
2,6-Dimethylpyrazine
Pyrazine, 2,6-dimethyl-
2,6-Dimethylpyrazine
3,5-Dimethylpyrazine
Identifiers:
SMILES:
Cc1cncc(C)n1
InChI:
InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3
Key Properties
Boiling Point
155.6 °C
CAS Common Chemistry
Melting Point
47.5 °C
CAS Common Chemistry
Density
0.96 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 | 108.14 g/mol | CAS Common Chemistry |
| 108.14399999999999 g/mol | RDKit | |
| 108.06874825599999 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9647 g/cm3 @ Temp: 50 °C | CAS Common Chemistry | |
| Boiling Point | 155.6 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(N=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJFZAYHYIWGLNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.0934399999999997 | RDKit |
| Molar Refractivity | 31.505999999999986 | RDKit |
