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2-Isobutyl-3-Methylpyrazine
CAS: 13925-06-9 | C9H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13925-06-9
Molecular Formula:
C9H14N2
Molecular Weight:
150.225 g/mol
Names and Synonyms:
2-Isobutyl-3-Methylpyrazine
2-Isobutyl-3-methylpyrazine
2-Methyl-3-isobutylpyrazine
2-Methyl-3-(2-methylpropyl)pyrazine
Pyrazine, 2-isobutyl-3-methyl-
Pyrazine, 2-methyl-3-(2-methylpropyl)-
Identifiers:
SMILES:
Cc1nccnc1CC(C)C
InChI:
InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.23 g/mol | Legacy Database |
| cas-boiling-point | 90-92 °C @ Press: 30 Torr | Legacy Database | |
| cas-canonical-smile | N=1C=CN=C(C1C)CC(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=ZHMIODDNZRIENW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 74 °C | Legacy Database | |
| cas-name | 2-Isobutyl-3-methylpyrazine | Legacy Database | |
| LogP | 1.98352 | RDKit | |
| Molecular | Molecular Weight | 150.225 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.115698448 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 25.78 Ų | RDKit |
| Molar | Molar Refractivity | 45.31100000000002 | RDKit |
