Back to Search
2,5-Dimethylpyrazine
CAS: 123-32-0 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-32-0
Molecular Formula:
C6H8N2
Molecular Mass:
108.14 g/mol
Names and Synonyms:
2,5-Dimethylpyrazine
Pyrazine, 2,5-dimethyl-
2,5-Dimethylpyrazine
NSC 49139
Identifiers:
SMILES:
Cc1cnc(C)cn1
InChI:
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
Key Properties
Boiling Point
155 °C
CAS Common Chemistry
Melting Point
15 °C
CAS Common Chemistry
Density
0.99 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9887 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(N=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LCZUOKDVTBMCMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 2,5-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 | 1.09344 | RDKit |
| Molar Refractivity | 31.505999999999993 | RDKit |
