Back to Search
Isobutylpyrazine
CAS: 29460-92-2 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29460-92-2
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999998 g/mol
Names and Synonyms:
Isobutylpyrazine
Pyrazine, 2-(2-methylpropyl)-
Pyrazine, isobutyl-
Pyrazine, (2-methylpropyl)-
2-(2-Methylpropyl)pyrazine
Isobutylpyrazine
2-Isobutylpyrazine
2-Methylpropylpyrazine
Identifiers:
SMILES:
CC(C)Cc1cnccn1
InChI:
InChI=1S/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3
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-canonical-smile | N=1C=CN=C(C1)CC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YAIMUUJMEBJXAA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Isobutylpyrazine None | Legacy Database |
| LogP | 1.6751 | 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 | 40.57400000000001 | RDKit |
