Back to Search
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 Weight:
124.14299999999999 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.14299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8752999999999999 | RDKit |
| molecular_mass | 124.14 g/mol | Legacy Database |
| cas-boiling-point | 72-73 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CN=C(OCC)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O/c1-2-9-6-5-7-3-4-8-6/h3-5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ATIUKJHILQVQLE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethoxypyrazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.201 | RDKit |
