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2,6-Diacetylpyridine
CAS: 1129-30-2 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1129-30-2
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
2,6-Diacetylpyridine
Ethanone, 1,1′-(2,6-pyridinediyl)bis-
Pyridine, 2,6-diacetyl-
1,1′-(2,6-Pyridinediyl)bis[ethanone]
2,6-Diacetylpyridine
NSC 63355
1-(6-Acetylpyridin-2-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1cccc(C(C)=O)n1
InChI:
InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3
Key Properties
Boiling Point
126 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
79 °C (sublm)
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 | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Diacetylpyridine | CAS Common Chemistry |
| Boiling Point | 126 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1N=C(C=CC1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEZVGIHGZPLGBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C (sublm) | CAS Common Chemistry |
| Name | 2,6-Diacetylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 1.4868000000000001 | RDKit |
| Molar Refractivity | 44.246000000000016 | RDKit |
