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Acetylpyrazine
CAS: 22047-25-2 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22047-25-2
Molecular Formula:
C6H6N2O
Molecular Weight:
122.12699999999998 g/mol
Names and Synonyms:
Acetylpyrazine
Methyl pyrazin-2-yl ketone
2-Acetyl-1,4-pyrazine
1-(2-Pyrazinyl)-1-ethanone
1-(Pyrazin-2-yl)ethanone
NSC 72374
Pyrazine methyl ketone
Acetylpyrazine
2-Acetylpyrazine
1-(2-Pyrazinyl)ethanone
Ethanone, 1-pyrazinyl-
Ketone, methyl pyrazinyl
Ethanone, 1-(2-pyrazinyl)-
Identifiers:
SMILES:
CC(=O)c1cnccn1
InChI:
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetylpyrazine None | Legacy Database |
| cas-boiling-point | 79-80 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=NC=CN=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DBZAKQWXICEWNW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76-78 °C None | Legacy Database |
| cas-name | Acetylpyrazine None | Legacy Database |
| wikipedia-name | Acetylpyrazine None | Legacy Database |
| LogP | 0.6792 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 42.85 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.03649999999999 | RDKit |
