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4-Pyridylacetone
CAS: 6304-16-1 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6304-16-1
Molecular Formula:
C8H9NO
Molecular Weight:
135.166 g/mol
Names and Synonyms:
4-Pyridylacetone
1-(Pyridin-4-yl)acetone
1-(4-Pyridyl)-acetone
1-(Pyridin-4-yl)propan-2-one
NSC 42613
4-(2-Oxopropyl)pyridine
4-Pyridylacetone
1-(4-Pyridyl)-2-propanone
Methyl 4-pyridylmethyl ketone
4-Pyridinylacetone
4-Acetonylpyridine
1-(4-Pyridinyl)-2-propanone
2-Propanone, (4-pyridyl)-
2-Propanone, 1-(4-pyridyl)-
2-Propanone, 1-(4-pyridinyl)-
Identifiers:
SMILES:
CC(=O)Cc1ccncc1
InChI:
InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
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 | 135.17 g/mol | Legacy Database |
| cas-boiling-point | 76 °C @ Press: 0.1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CC=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ILRVKOYYFFNXDB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Pyridylacetone None | Legacy Database |
| LogP | 1.2131 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.166 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 38.622000000000014 | RDKit |
