Back to Search
Molecule
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
Identifiers
CAS Registry Number
23787-80-6
SMILES
CC(=O)c1nccnc1C
InChI Key
QUNOTZOHYZZWKQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
Names and Synonyms
- 2-Acetyl-3-Methylpyrazine Systematic Name
- Ethanone, 1-(3-methyl-2-pyrazinyl)- Synonym
- Ketone, methyl 3-methylpyrazinyl Synonym
- Ethanone, 1-(3-methylpyrazinyl)- Synonym
- 1-(3-Methyl-2-pyrazinyl)ethanone Synonym
- 2-Acetyl-3-methylpyrazine Synonym
- 3-Acetyl-2-methylpyrazine Synonym
- 1-(3-Methylpyrazin-2-yl)ethanone Synonym
- 1-(3-Methylpyrazin-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 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 |
| 41.79 Ų | chempirical lib | |
| LogP | 0.9876199999999999 | RDKit |
| 0.9876 | RDKit | |
| Molar Refractivity | 36.773500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 136.063662876 g/mol | RDKit |
| Boiling Point | 71 °C @ 6 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
Convert
Quick conversion
MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
