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Molecule
2-Isobutyl-3-Methylpyrazine
CAS: 13925-06-9 · C9H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13925-06-9
- Molecular Formula
- C9H14N2
- Molecular Mass
- 150.23 g/mol
Identifiers
CAS Registry Number
13925-06-9
SMILES
Cc1nccnc1CC(C)C
InChI Key
ZHMIODDNZRIENW-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3
Names and Synonyms
- 2-Isobutyl-3-Methylpyrazine Systematic Name
- Pyrazine, 2-methyl-3-(2-methylpropyl)- Synonym
- Pyrazine, 2-isobutyl-3-methyl- Synonym
- 2-Methyl-3-(2-methylpropyl)pyrazine Synonym
- 2-Methyl-3-isobutylpyrazine Synonym
- 2-Isobutyl-3-methylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.23 g/mol | CAS Common Chemistry |
| 150.225 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHMIODDNZRIENW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 2-Isobutyl-3-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.98352 | RDKit |
| 1.9835 | RDKit | |
| 1.84 | chempirical lib | |
| Molar Refractivity | 45.31100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 150.115698448 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2.
