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4-Acetylpyridine
CAS: 1122-54-9 | C7H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-54-9
Molecular Formula:
C7H7NO
Molecular Weight:
121.13899999999997 g/mol
Names and Synonyms:
4-Acetylpyridine
Ethanone, 1-(4-pyridinyl)-
Ketone, methyl 4-pyridyl
1-(4-Pyridinyl)ethanone
4-Acetylpyridine
4-Pyridyl methyl ketone
Methyl 4-pyridyl ketone
γ-Acetylpyridine
NSC 111
4-Pyridinyl methyl ketone
1-(Pyridin-4-yl)ethan-1-one
1-(Pyridn-4-yl)ethanone
Methyl pyridin-4-yl ketone
4-Pyridylethanone
Identifiers:
SMILES:
CC(=O)c1ccncc1
InChI:
InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
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 | 121.14 g/mol | Legacy Database |
| cas-boiling-point | 212 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CN=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WMQUKDQWMMOHSA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 16 °C None | Legacy Database |
| cas-name | 4-Acetylpyridine None | Legacy Database |
| LogP | 1.2842 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.13899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 34.2415 | RDKit |
