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Molecule
2-Acetyl-3,5-Dimethylpyrazine
CAS: 54300-08-2 · C8H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54300-08-2
- Molecular Formula
- C8H10N2O
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
54300-08-2
SMILES
CC(=O)c1ncc(C)nc1C
InChI Key
UCGOSAWBWFUKDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3
Names and Synonyms
- 2-Acetyl-3,5-Dimethylpyrazine Systematic Name
- Ethanone, 1-(3,5-dimethyl-2-pyrazinyl)- Synonym
- Ethanone, 1-(3,5-dimethylpyrazinyl)- Synonym
- 1-(3,5-Dimethyl-2-pyrazinyl)ethanone Synonym
- 2-Acetyl-3,5-dimethylpyrazine Synonym
- 1-(3,5-Dimethylpyrazin-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=C(N=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCGOSAWBWFUKDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetyl-3,5-dimethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| 41.79 Ų | chempirical lib | |
| LogP | 1.29604 | RDKit |
| 1.296 | RDKit | |
| Molar Refractivity | 41.510500000000015 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 | 70 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
