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Molecule
3-Isobutyl-2-Methoxypyrazine
CAS: 24683-00-9 · C9H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24683-00-9
- Molecular Formula
- C9H14N2O
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
24683-00-9
SMILES
COc1nccnc1CC(C)C
InChI Key
UXFSPRAGHGMRSQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
Names and Synonyms
- 3-Isobutyl-2-Methoxypyrazine Synonym
- Pyrazine, 2-methoxy-3-(2-methylpropyl)- Synonym
- Pyrazine, 2-isobutyl-3-methoxy- Synonym
- 2-Methoxy-3-(2-methylpropyl)pyrazine Synonym
- 2-Methoxy-3-isobutylpyrazine Synonym
- 2-Isobutyl-3-methoxypyrazine Synonym
- 3-Isobutyl-2-methoxypyrazine Synonym
- 3-Methoxy-2-isobutylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.224 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Isobutyl-2-methoxypyrazine | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1OC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXFSPRAGHGMRSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isobutyl-3-methoxypyrazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 1.6837 | RDKit |
| 1.55 | chempirical lib | |
| Molar Refractivity | 47.12600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 166.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2O.
