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Molecule
2-Acetyl-3-Ethylpyrazine
CAS: 32974-92-8 · C8H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32974-92-8
- Molecular Formula
- C8H10N2O
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
32974-92-8
SMILES
CCc1nccnc1C(C)=O
InChI Key
PPJSYGVFDJEMRP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
Names and Synonyms
- 2-Acetyl-3-Ethylpyrazine Systematic Name
- Ethanone, 1-(3-ethyl-2-pyrazinyl)- Synonym
- Ethanone, 1-(3-ethylpyrazinyl)- Synonym
- 1-(3-Ethyl-2-pyrazinyl)ethanone Synonym
- 2-Acetyl-3-ethylpyrazine Synonym
- 1-(3-Ethylpyrazin-2-yl)ethanone Synonym
- 1-(3-Ethylpyrazin-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.18099999999998 g/mol | RDKit | |
| 150.181 g/mol | RDKit | |
| 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 |
| 41.79 Ų | chempirical lib | |
| LogP | 1.2415999999999998 | RDKit |
| 1.2416 | RDKit | |
| Molar Refractivity | 41.41450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 150.07931294 g/mol | RDKit |
| Boiling Point | 77 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O.
