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2-Ethoxypyrazine
CAS: 38028-67-0 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38028-67-0
Molecular Formula:
C6H8N2O
Molecular Mass:
124.14 g/mol
Names and Synonyms:
2-Ethoxypyrazine
Pyrazine, 2-ethoxy-
Pyrazine, ethoxy-
2-Ethoxypyrazine
Ethoxypyrazine
Identifiers:
SMILES:
CCOc1cnccn1
InChI:
InChI=1S/C6H8N2O/c1-2-9-6-5-7-3-4-8-6/h3-5H,2H2,1H3
Key Properties
Boiling Point
72-73 °C @ Press: 30 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.14299999999999 g/mol | RDKit | |
| 124.063662876 g/mol | RDKit | |
| Boiling Point | 72-73 °C @ Press: 30 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.8752999999999999 | RDKit |
| Molar Refractivity | 33.201 | RDKit |
