Back to Search
Molecule
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
Identifiers
CAS Registry Number
1124-11-4
SMILES
Cc1nc(C)c(C)nc1C
InChI Key
FINHMKGKINIASC-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Names and Synonyms
- Tetramethylpyrazine Synonym
- Pyrazine, 2,3,5,6-tetramethyl- Synonym
- Pyrazine, tetramethyl- Synonym
- 2,3,5,6-Tetramethylpyrazine Synonym
- Tetramethylpyrazine Synonym
- BS factor Synonym
- Ligustrazine Synonym
- Tetrapyrazine Synonym
- Chuanxingzine Synonym
- Ligustrazin Synonym
- NSC 36080 Synonym
- NSC 46451 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.7102799999999998 | RDKit |
| 1.7103 | RDKit | |
| Molar Refractivity | 40.98000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
