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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 Mass:
122.17 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
Key Properties
Boiling Point
57 °C
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 | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999998 g/mol | RDKit | |
| 122.08439831999999 g/mol | RDKit | |
| Boiling Point | 57 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNIMMWYNSBZESE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-3-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.34742 | RDKit |
| Molar Refractivity | 36.147 | RDKit |
