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3-Isobutyl-2-Methoxypyrazine
CAS: 24683-00-9 | C9H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24683-00-9
Molecular Formula:
C9H14N2O
Molecular Mass:
166.22 g/mol
Names and Synonyms:
3-Isobutyl-2-Methoxypyrazine
Pyrazine, 2-methoxy-3-(2-methylpropyl)-
Pyrazine, 2-isobutyl-3-methoxy-
2-Methoxy-3-(2-methylpropyl)pyrazine
2-Methoxy-3-isobutylpyrazine
2-Isobutyl-3-methoxypyrazine
3-Isobutyl-2-methoxypyrazine
3-Methoxy-2-isobutylpyrazine
Identifiers:
SMILES:
COc1nccnc1CC(C)C
InChI:
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.224 g/mol | RDKit | |
| 166.110613068 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 |
| 3-Isobutyl-2-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 |
| LogP | 1.6837 | RDKit |
| Molar Refractivity | 47.12600000000003 | RDKit |
