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2,5-Diethylpyrazine
CAS: 13238-84-1 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13238-84-1
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999998 g/mol
Names and Synonyms:
2,5-Diethylpyrazine
2,5-Diethylpyrazine
Pyrazine, 2,5-diethyl-
Identifiers:
SMILES:
CCc1cnc(CC)cn1
InChI:
InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.20 g/mol | Legacy Database |
| cas-boiling-point | 187-188 °C None | Legacy Database |
| cas-canonical-smile | N=1C=C(N=CC1CC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WAVOLMBVDCRBGR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Diethylpyrazine None | Legacy Database |
| LogP | 1.6014 | 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 | 2 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 | 40.78800000000001 | RDKit |
