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3-Acetylpyridine
CAS: 350-03-8 | C7H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
350-03-8
Molecular Formula:
C7H7NO
Molecular Mass:
121.14 g/mol
Names and Synonyms:
3-Acetylpyridine
Ethanone, 1-(3-pyridinyl)-
Ketone, methyl 3-pyridyl
1-(3-Pyridinyl)ethanone
β-Acetylpyridine
3-Acetylpyridine
Methyl β-pyridyl ketone
Methyl 3-pyridyl ketone
3-Acetopyridine
3-Pyridyl methyl ketone
3-Pyridinyl methyl ketone
NSC 761
1-(Pyridin-3-yl)ethan-1-one
1-(Pyridn-3-yl)ethanone
Methyl pyridin-3-yl ketone
1-(3-Pyridyl)ethanone
3-Pyridylethanone
Identifiers:
SMILES:
CC(=O)c1cccnc1
InChI:
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
13.5 °C
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 | 121.14 g/mol | CAS Common Chemistry |
| 121.13899999999997 g/mol | RDKit | |
| 121.052763844 g/mol | RDKit | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=NC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WEGYGNROSJDEIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | 3-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 |
| LogP | 1.2842 | RDKit |
| Molar Refractivity | 34.2415 | RDKit |
