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Molecule
4-Acetylpyridine
CAS: 1122-54-9 · C7H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-54-9
- Molecular Formula
- C7H7NO
- Molecular Mass
- 121.14 g/mol
Identifiers
CAS Registry Number
1122-54-9
SMILES
CC(=O)c1ccncc1
InChI Key
WMQUKDQWMMOHSA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
Names and Synonyms
- 4-Acetylpyridine Synonym
- Ethanone, 1-(4-pyridinyl)- Synonym
- Ketone, methyl 4-pyridyl Synonym
- 1-(4-Pyridinyl)ethanone Synonym
- 4-Acetylpyridine Synonym
- 4-Pyridyl methyl ketone Synonym
- Methyl 4-pyridyl ketone Synonym
- γ-Acetylpyridine Synonym
- NSC 111 Synonym
- 4-Pyridinyl methyl ketone Synonym
- 1-(Pyridin-4-yl)ethan-1-one Synonym
- 1-(Pyridn-4-yl)ethanone Synonym
- Methyl pyridin-4-yl ketone Synonym
- 4-Pyridylethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.14 g/mol | CAS Common Chemistry |
| 121.13899999999997 g/mol | RDKit | |
| 121.139 g/mol | RDKit | |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CN=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMQUKDQWMMOHSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 4-Acetylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.2842 | RDKit |
| Molar Refractivity | 34.2415 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 121.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 121.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO.
