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 Weight:
136.19799999999998 g/mol
Names and Synonyms:
2-Ethyl-3,5-Dimethylpyrazine
3-Ethyl-2,6-dimethylpyrazine
3,5-Dimethyl-2-ethylpyrazine
2,6-Dimethyl-3-ethylpyrazine
2-Ethyl-3,5-dimethylpyrazine
Pyrazine, 2-ethyl-3,5-dimethyl-
Identifiers:
SMILES:
CCc1ncc(C)nc1C
InChI:
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.20 g/mol | Legacy Database |
density | 0.96 g/cm³ | Legacy Database |
cas-boiling-point | 72-73 °C @ Press: 11 Torr None | Legacy Database |
cas-canonical-smile | N=1C=C(N=C(C1CC)C)C None | Legacy Database |
cas-density | 0.958 g/cm3 @ Temp: 24 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=JZBCTZLGKSYRSF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 64-66 °C None | Legacy Database |
cas-name | 2-Ethyl-3,5-dimethylpyrazine None | Legacy Database |
LogP | 1.65584 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.19799999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 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 |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 40.88400000000001 | RDKit |