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2-Methyl-3-Propylpyrazine
CAS: 15986-80-8 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15986-80-8
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
2-Methyl-3-Propylpyrazine
Pyrazine, 2-methyl-3-propyl-
2-Methyl-3-propylpyrazine
3-Propyl-2-methylpyrazine
2-Propyl-3-methylpyrazine
Identifiers:
SMILES:
CCCc1nccnc1C
InChI:
InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
189 °C
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 | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.100048384 g/mol | RDKit | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN=C(C1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XAWKNALRUSOTOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-propylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| LogP | 1.73752 | RDKit |
| Molar Refractivity | 40.76400000000001 | RDKit |
