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Molecule
2-Ethyl-3-Methoxypyrazine
CAS: 25680-58-4 · C7H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25680-58-4
- Molecular Formula
- C7H10N2O
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
25680-58-4
SMILES
CCc1nccnc1OC
InChI Key
DPCILIMHENXHQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
Names and Synonyms
- 2-Ethyl-3-Methoxypyrazine Synonym
- Pyrazine, 2-ethyl-3-methoxy- Synonym
- 2-Ethyl-3-methoxypyrazine Synonym
- 2-Methoxy-3-ethylpyrazine Synonym
- 3-Ethyl-2-methoxypyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPCILIMHENXHQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-3-methoxypyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 1.0475999999999999 | RDKit |
| 1.0476 | RDKit | |
| Molar Refractivity | 37.962 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 138.07931294 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 = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O.
