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1-(6-Methyl-3-Pyridinyl)Ethanone
CAS: 36357-38-7 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36357-38-7
Molecular Formula:
C8H9NO
Molecular Weight:
135.166 g/mol
Names and Synonyms:
1-(6-Methyl-3-Pyridinyl)Ethanone
1-(6-Methylpyridin-3-yl)ethan-1-one
6-Methyl-3-acetylpyridine
1-(6-Methyl-3-pyridyl)-1-ethanone
3-Acetyl-6-methylpyridine
1-(6-Methylpyridin-3-yl)ethanone
NSC 27972
5-Acetyl-2-picoline
5-Acetyl-2-methylpyridine
2-Methyl-5-acetylpyridine
1-(6-Methyl-3-pyridinyl)ethanone
Ketone, methyl 6-methyl-3-pyridyl
Ethanone, 1-(6-methyl-3-pyridinyl)-
Identifiers:
SMILES:
CC(=O)c1ccc(C)nc1
InChI:
InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.17 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 231-232 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CN=C(C=C1)C)C None | Legacy Database |
| cas-density | 1.0661 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PVRYOKQFLBSILA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 17.6 °C None | Legacy Database |
| cas-name | 1-(6-Methyl-3-pyridinyl)ethanone None | Legacy Database |
| LogP | 1.5926200000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.166 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.97850000000001 | RDKit |
