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Molecule
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 Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
29460-92-2
SMILES
CC(C)Cc1cnccn1
InChI Key
YAIMUUJMEBJXAA-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3
Names and Synonyms
- Isobutylpyrazine Synonym
- Pyrazine, 2-(2-methylpropyl)- Synonym
- Pyrazine, isobutyl- Synonym
- Pyrazine, (2-methylpropyl)- Synonym
- 2-(2-Methylpropyl)pyrazine Synonym
- Isobutylpyrazine Synonym
- 2-Isobutylpyrazine Synonym
- 2-Methylpropylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YAIMUUJMEBJXAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.6751 | RDKit |
| Molar Refractivity | 40.57400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
