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2-Methoxy-3-Methylpyrazine
CAS: 2847-30-5 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2847-30-5
Molecular Formula:
C6H8N2O
Molecular Mass:
124.14 g/mol
Names and Synonyms:
2-Methoxy-3-Methylpyrazine
Pyrazine, 2-methoxy-3-methyl-
2-Methoxy-3-methylpyrazine
2-Methyl-3-methoxypyrazine
3-Methoxy-2-methylpyrazine
Identifiers:
SMILES:
COc1nccnc1C
InChI:
InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
Key Properties
Boiling Point
48-50 °C @ Press: 13 Torr
CAS Common Chemistry
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 | 124.14 g/mol | CAS Common Chemistry |
| 124.14299999999999 g/mol | RDKit | |
| 124.063662876 g/mol | RDKit | |
| Boiling Point | 48-50 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKJIAEQRKBQLLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-3-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| LogP | 0.7936199999999999 | RDKit |
| Molar Refractivity | 33.321 | RDKit |
