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Tetramethylpyrazine
CAS: 1124-11-4 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1124-11-4
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
Tetramethylpyrazine
Pyrazine, 2,3,5,6-tetramethyl-
Pyrazine, tetramethyl-
2,3,5,6-Tetramethylpyrazine
Tetramethylpyrazine
BS factor
Ligustrazine
Tetrapyrazine
Chuanxingzine
Ligustrazin
NSC 36080
NSC 46451
Identifiers:
SMILES:
Cc1nc(C)c(C)nc1C
InChI:
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Key Properties
Boiling Point
190 °C
CAS Common Chemistry
Melting Point
84-86 °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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetramethylpyrazine | CAS Common Chemistry |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=C(N=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FINHMKGKINIASC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-86 °C | CAS Common Chemistry |
| Name | Tetramethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.7102799999999998 | RDKit |
| Molar Refractivity | 40.98000000000001 | RDKit |
