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3-Propionylpyridine
CAS: 1570-48-5 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1570-48-5
Molecular Formula:
C8H9NO
Molecular Weight:
135.166 g/mol
Names and Synonyms:
3-Propionylpyridine
1-Propanone, 1-(3-pyridinyl)-
1-Propanone, 1-(3-pyridyl)-
1-(3-Pyridinyl)-1-propanone
3-Propionylpyridine
3-Pyridyl ethyl ketone
Ethyl 3-pyridyl ketone
1-(3-Pyridyl)-1-propanone
1-Pyridin-3-ylpropan-1-one
Identifiers:
SMILES:
CCC(=O)c1cccnc1
InChI:
InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6743 | RDKit |
| molecular_mass | 135.17 g/mol | Legacy Database |
| cas-boiling-point | 109-112 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=NC=CC1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VDNKJMUNLKAGAM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 174 °C None | Legacy Database |
| cas-name | 3-Propionylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.85850000000002 | RDKit |
