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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 Mass:
122.13 g/mol
Names and Synonyms:
Acetylpyrazine
Ethanone, 1-(2-pyrazinyl)-
Ketone, methyl pyrazinyl
Ethanone, 1-pyrazinyl-
1-(2-Pyrazinyl)ethanone
2-Acetylpyrazine
Acetylpyrazine
Pyrazine methyl ketone
NSC 72374
1-(Pyrazin-2-yl)ethanone
1-(2-Pyrazinyl)-1-ethanone
2-Acetyl-1,4-pyrazine
Methyl pyrazin-2-yl ketone
Identifiers:
SMILES:
CC(=O)c1cnccn1
InChI:
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
Key Properties
Boiling Point
79-80 °C
CAS Common Chemistry
Melting Point
76-78 °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 | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999998 g/mol | RDKit | |
| 122.048012812 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylpyrazine | CAS Common Chemistry |
| Boiling Point | 79-80 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CN=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBZAKQWXICEWNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | Acetylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 0.6792 | RDKit |
| Molar Refractivity | 32.03649999999999 | RDKit |
