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Molecule
2-Acetyl-4-Methylpyridine
CAS: 59576-26-0 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59576-26-0
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
59576-26-0
SMILES
CC(=O)c1cc(C)ccn1
InChI Key
HRVQMQWVGKYDCF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
Names and Synonyms
- 2-Acetyl-4-Methylpyridine Synonym
- Ethanone, 1-(4-methyl-2-pyridinyl)- Synonym
- Ketone, methyl 4-methyl-2-pyridyl Synonym
- 1-(4-Methyl-2-pyridinyl)ethanone Synonym
- 2-Acetyl-4-methylpyridine Synonym
- 1-(4-Methyl-2-pyridyl)-1-ethanone Synonym
- 4-Methyl-2-acetylpyridine Synonym
- 1-(4-Methylpyridin-2-yl)ethanone Synonym
- 1-(4-Methylpyridin-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.16599999999997 g/mol | RDKit | |
| 135.166 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=NC=CC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRVQMQWVGKYDCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33-34 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Acetyl-4-methylpyridine | 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 1.59262 | RDKit |
| 1.5926 | RDKit | |
| Molar Refractivity | 38.97850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 135.068413908 g/mol | RDKit |
| Boiling Point | 95-97 °C @ 15 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
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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
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MW = 135.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
