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Tert-Butylpyrazine
CAS: 32741-11-0 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32741-11-0
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
Tert-Butylpyrazine
Pyrazine, 2-(1,1-dimethylethyl)-
Pyrazine, (1,1-dimethylethyl)-
Pyrazine, tert-butyl-
2-(1,1-Dimethylethyl)pyrazine
tert-Butylpyrazine
2-tert-Butylpyrazine
Identifiers:
SMILES:
CC(C)(C)c1cnccn1
InChI:
InChI=1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3
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 | |
| 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 |
| LogP | 1.7741 | RDKit |
| Molar Refractivity | 40.73200000000001 | RDKit |
