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4-Pyridylacetone
CAS: 6304-16-1 | C8H9NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6304-16-1
Molecular Formula:
C8H9NO
Molecular Mass:
135.17 g/mol
Names and Synonyms:
4-Pyridylacetone
2-Propanone, 1-(4-pyridinyl)-
2-Propanone, 1-(4-pyridyl)-
2-Propanone, (4-pyridyl)-
1-(4-Pyridinyl)-2-propanone
4-Acetonylpyridine
4-Pyridinylacetone
Methyl 4-pyridylmethyl ketone
1-(4-Pyridyl)-2-propanone
4-Pyridylacetone
4-(2-Oxopropyl)pyridine
NSC 42613
1-(Pyridin-4-yl)propan-2-one
1-(4-Pyridyl)-acetone
1-(Pyridin-4-yl)acetone
Identifiers:
SMILES:
CC(=O)Cc1ccncc1
InChI:
InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
Key Properties
Boiling Point
76 °C @ Press: 0.1 Torr
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 | 135.17 g/mol | CAS Common Chemistry |
| 135.166 g/mol | RDKit | |
| 135.068413908 g/mol | RDKit | |
| Boiling Point | 76 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILRVKOYYFFNXDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyridylacetone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 1.2131 | RDKit |
| Molar Refractivity | 38.622000000000014 | RDKit |
