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Molecule
2-Ethyl-3,5-Dimethylpyrazine
CAS: 13925-07-0 · C8H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13925-07-0
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
13925-07-0
SMILES
CCc1ncc(C)nc1C
InChI Key
JZBCTZLGKSYRSF-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
Names and Synonyms
- 2-Ethyl-3,5-Dimethylpyrazine Systematic Name
- Pyrazine, 2-ethyl-3,5-dimethyl- Synonym
- 2-Ethyl-3,5-dimethylpyrazine Synonym
- 2,6-Dimethyl-3-ethylpyrazine Synonym
- 3,5-Dimethyl-2-ethylpyrazine Synonym
- 3-Ethyl-2,6-dimethylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.958 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=C(N=C(C1CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZBCTZLGKSYRSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-66 °C | CAS Common Chemistry |
| Name | 2-Ethyl-3,5-dimethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.65584 | RDKit |
| 1.6558 | RDKit | |
| Molar Refractivity | 40.88400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
| Boiling Point | 72-73 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 136.20 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
