Back to Search
2-Ethyl-3,5-Dimethylpyrazine
CAS: 13925-07-0 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13925-07-0
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
2-Ethyl-3,5-Dimethylpyrazine
Pyrazine, 2-ethyl-3,5-dimethyl-
2-Ethyl-3,5-dimethylpyrazine
2,6-Dimethyl-3-ethylpyrazine
3,5-Dimethyl-2-ethylpyrazine
3-Ethyl-2,6-dimethylpyrazine
Identifiers:
SMILES:
CCc1ncc(C)nc1C
InChI:
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
Key Properties
Boiling Point
72-73 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
64-66 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.100048384 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.958 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 72-73 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(N=C(C1CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZBCTZLGKSYRSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-66 °C | CAS Common Chemistry |
| Name | 2-Ethyl-3,5-dimethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.65584 | RDKit |
| Molar Refractivity | 40.88400000000001 | RDKit |
