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Molecule
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
Identifiers
CAS Registry Number
123-32-0
SMILES
Cc1cnc(C)cn1
InChI Key
LCZUOKDVTBMCMX-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
Names and Synonyms
- 2,5-Dimethylpyrazine Synonym
- Pyrazine, 2,5-dimethyl- Synonym
- 2,5-Dimethylpyrazine Synonym
- NSC 49139 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.14399999999999 g/mol | RDKit | |
| 108.144 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9887 g/cm3 @ 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.09344 | RDKit |
| 1.0934 | RDKit | |
| Molar Refractivity | 31.505999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 108.14 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
