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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 Mass:
135.17 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
Key Properties
Boiling Point
109-112 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
174 °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 | 135.17 g/mol | CAS Common Chemistry |
| 135.166 g/mol | RDKit | |
| 135.068413908 g/mol | RDKit | |
| Boiling Point | 109-112 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=NC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDNKJMUNLKAGAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | 3-Propionylpyridine | 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 | 1.6743 | RDKit |
| Molar Refractivity | 38.85850000000002 | RDKit |
