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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 Mass:
135.17 g/mol
Names and Synonyms:
1-(6-Methyl-3-Pyridinyl)Ethanone
Ethanone, 1-(6-methyl-3-pyridinyl)-
Ketone, methyl 6-methyl-3-pyridyl
1-(6-Methyl-3-pyridinyl)ethanone
2-Methyl-5-acetylpyridine
5-Acetyl-2-methylpyridine
5-Acetyl-2-picoline
NSC 27972
1-(6-Methylpyridin-3-yl)ethanone
3-Acetyl-6-methylpyridine
1-(6-Methyl-3-pyridyl)-1-ethanone
6-Methyl-3-acetylpyridine
1-(6-Methylpyridin-3-yl)ethan-1-one
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
Key Properties
Boiling Point
231-232 °C
CAS Common Chemistry
Melting Point
17.6 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 |
| 135.166 g/mol | RDKit | |
| 135.068413908 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0661 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 231-232 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CN=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVRYOKQFLBSILA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17.6 °C | CAS Common Chemistry |
| Name | 1-(6-Methyl-3-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 |
