Back to Search
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 Weight:
135.16599999999997 g/mol
Names and Synonyms:
1-(6-Methyl-2-Pyridinyl)Ethanone
1-(6-Methylpyridin-2-yl)ethan-1-one
1-(6-Methylpyridin-2-yl)ethanone
NSC 60153
6-Methyl-2-acetylpyridine
2-Acetyl-6-methylpyridine
1-(6-Methyl-2-pyridinyl)ethanone
Ketone, methyl 6-methyl-2-pyridyl
Ethanone, 1-(6-methyl-2-pyridinyl)-
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.96 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5926200000000001 | RDKit |
| molecular_mass | 135.17 g/mol | Legacy Database |
| cas-boiling-point | 82-83 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1N=C(C=CC1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FPQMUQPPAYCAME-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(6-Methyl-2-pyridinyl)ethanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.97850000000001 | RDKit |
