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2-Acetyl-3,5-Dimethylpyrazine
CAS: 54300-08-2 | C8H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54300-08-2
Molecular Formula:
C8H10N2O
Molecular Mass:
150.18 g/mol
Names and Synonyms:
2-Acetyl-3,5-Dimethylpyrazine
Ethanone, 1-(3,5-dimethyl-2-pyrazinyl)-
Ethanone, 1-(3,5-dimethylpyrazinyl)-
1-(3,5-Dimethyl-2-pyrazinyl)ethanone
2-Acetyl-3,5-dimethylpyrazine
1-(3,5-Dimethylpyrazin-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ncc(C)nc1C
InChI:
InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3
Key Properties
Boiling Point
70 °C @ Press: 7 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 | 70 °C @ Press: 7 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.29604 | RDKit |
| Molar Refractivity | 41.510500000000015 | RDKit |
