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2-Acetyl-3-Methylpyrazine
CAS: 23787-80-6 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23787-80-6
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
2-Acetyl-3-Methylpyrazine
Ethanone, 1-(3-methyl-2-pyrazinyl)-
Ketone, methyl 3-methylpyrazinyl
Ethanone, 1-(3-methylpyrazinyl)-
1-(3-Methyl-2-pyrazinyl)ethanone
2-Acetyl-3-methylpyrazine
3-Acetyl-2-methylpyrazine
1-(3-Methylpyrazin-2-yl)ethanone
1-(3-Methylpyrazin-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1nccnc1C
InChI:
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
Key Properties
Boiling Point
71 °C @ Press: 6 Torr
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 | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Boiling Point | 71 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CN=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QUNOTZOHYZZWKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-3-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.9876199999999999 | RDKit |
| Molar Refractivity | 36.773500000000006 | RDKit |
