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Molecule
Tert-Butylpyrazine
CAS: 32741-11-0 · C8H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32741-11-0
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
32741-11-0
SMILES
CC(C)(C)c1cnccn1
InChI Key
YNQZVOWNJKASKQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3
Names and Synonyms
- Tert-Butylpyrazine Common Name
- Pyrazine, 2-(1,1-dimethylethyl)- Synonym
- Pyrazine, (1,1-dimethylethyl)- Synonym
- Pyrazine, tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)pyrazine Synonym
- tert-Butylpyrazine Synonym
- 2-tert-Butylpyrazine 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 | |
| Canonical SMILES | N=1C=CN=C(C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNQZVOWNJKASKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butylpyrazine | 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 | 1.7741 | RDKit |
| Molar Refractivity | 40.73200000000001 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
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
