Back to Search
2-Ethylpyrazine
CAS: 13925-00-3 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13925-00-3
Molecular Formula:
C6H8N2
Molecular Mass:
108.14 g/mol
Names and Synonyms:
2-Ethylpyrazine
Pyrazine, 2-ethyl-
Pyrazine, ethyl-
2-Ethylpyrazine
Ethylpyrazine
Identifiers:
SMILES:
CCc1cnccn1
InChI:
InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
Key Properties
Boiling Point
152.5 °C
CAS Common Chemistry
Melting Point
155 °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 | 108.14 g/mol | CAS Common Chemistry |
| 108.14399999999998 g/mol | RDKit | |
| 108.06874825599999 g/mol | RDKit | |
| Name | 2-Ethylpyrazine | CAS Common Chemistry |
| Boiling Point | 152.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVFIJIWMDBAGDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.039 | RDKit |
| Molar Refractivity | 31.40999999999999 | RDKit |
