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2-Acetyl-3-Ethylpyrazine
CAS: 32974-92-8 | C8H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32974-92-8
Molecular Formula:
C8H10N2O
Molecular Mass:
150.18 g/mol
Names and Synonyms:
2-Acetyl-3-Ethylpyrazine
Ethanone, 1-(3-ethyl-2-pyrazinyl)-
Ethanone, 1-(3-ethylpyrazinyl)-
1-(3-Ethyl-2-pyrazinyl)ethanone
2-Acetyl-3-ethylpyrazine
1-(3-Ethylpyrazin-2-yl)ethanone
1-(3-Ethylpyrazin-2-yl)ethan-1-one
Identifiers:
SMILES:
CCc1nccnc1C(C)=O
InChI:
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
77 °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 | 150.18 g/mol | CAS Common Chemistry |
| 150.18099999999998 g/mol | RDKit | |
| 150.07931294 g/mol | RDKit | |
| Boiling Point | 77 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=NC=CN=C1CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPJSYGVFDJEMRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-3-ethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 1.2415999999999998 | RDKit |
| Molar Refractivity | 41.41450000000001 | RDKit |
