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Molecule
2-Ethoxypyrazine
CAS: 38028-67-0 · C6H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38028-67-0
- Molecular Formula
- C6H8N2O
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
38028-67-0
SMILES
CCOc1cnccn1
InChI Key
ATIUKJHILQVQLE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O/c1-2-9-6-5-7-3-4-8-6/h3-5H,2H2,1H3
Names and Synonyms
- 2-Ethoxypyrazine Synonym
- Pyrazine, 2-ethoxy- Synonym
- Pyrazine, ethoxy- Synonym
- 2-Ethoxypyrazine Synonym
- Ethoxypyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.14299999999999 g/mol | RDKit | |
| 124.143 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(OCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c1-2-9-6-5-7-3-4-8-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATIUKJHILQVQLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxypyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.8752999999999999 | RDKit |
| 0.8753 | RDKit | |
| Molar Refractivity | 33.201 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 124.063662876 g/mol | RDKit |
| Boiling Point | 72-73 °C @ 30 Torr | CAS Common Chemistry |
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 = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O.
