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1-(6-Methyl-2-Pyridinyl)Ethanone
CAS: 6940-57-4 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6940-57-4
Molecular Formula:
C8H9NO
Molecular Mass:
135.17 g/mol
Names and Synonyms:
1-(6-Methyl-2-Pyridinyl)Ethanone
Ethanone, 1-(6-methyl-2-pyridinyl)-
Ketone, methyl 6-methyl-2-pyridyl
1-(6-Methyl-2-pyridinyl)ethanone
2-Acetyl-6-methylpyridine
6-Methyl-2-acetylpyridine
NSC 60153
1-(6-Methylpyridin-2-yl)ethanone
1-(6-Methylpyridin-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cccc(C)n1
InChI:
InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
Key Properties
Boiling Point
82-83 °C @ Press: 11 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 | 135.17 g/mol | CAS Common Chemistry |
| 135.16599999999997 g/mol | RDKit | |
| 135.068413908 g/mol | RDKit | |
| Boiling Point | 82-83 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1N=C(C=CC1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPQMUQPPAYCAME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(6-Methyl-2-pyridinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 1.5926200000000001 | RDKit |
| Molar Refractivity | 38.97850000000001 | RDKit |
