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Molecule
2,3-Diethyl-5-Methylpyrazine
CAS: 18138-04-0 · C9H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18138-04-0
- Molecular Formula
- C9H14N2
- Molecular Mass
- 150.23 g/mol
Identifiers
CAS Registry Number
18138-04-0
SMILES
CCc1ncc(C)nc1CC
InChI Key
PSINWXIDJYEXLO-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
Names and Synonyms
- 2,3-Diethyl-5-Methylpyrazine Synonym
- Pyrazine, 2,3-diethyl-5-methyl- Synonym
- 2,3-Diethyl-5-methylpyrazine Synonym
- 2-Methyl-5,6-diethylpyrazine Synonym
- 5-Methyl-2,3-diethylpyrazine Synonym
- 2,3-Diethyl-6-methylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.23 g/mol | CAS Common Chemistry |
| 150.22499999999997 g/mol | RDKit | |
| 150.225 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(N=C(C1CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSINWXIDJYEXLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Diethyl-5-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.90982 | RDKit |
| 1.9098 | RDKit | |
| 1.84 | chempirical lib | |
| Molar Refractivity | 45.52500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 150.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2.
