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2-Ethyl-3-Methylpyrazine
CAS: 15707-23-0 | C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15707-23-0
Molecular Formula:
C7H10N2
Molecular Weight:
122.17099999999998 g/mol
Names and Synonyms:
2-Ethyl-3-Methylpyrazine
Pyrazine, 2-ethyl-3-methyl-
2-Ethyl-3-methylpyrazine
2-Methyl-3-ethylpyrazine
3-Methyl-2-ethylpyrazine
3-Ethyl-2-methylpyrazine
2-Ethyl-3-methyl-1,4-pyrazine
Identifiers:
SMILES:
CCc1nccnc1C
InChI:
InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
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 | 122.17099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.34742 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| cas-boiling-point | 57 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CN=C(C1C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LNIMMWYNSBZESE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethyl-3-methylpyrazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.147 | RDKit |
