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Molecule
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
Identifiers
CAS Registry Number
6304-16-1
SMILES
CC(=O)Cc1ccncc1
InChI Key
ILRVKOYYFFNXDB-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
Names and Synonyms
- 4-Pyridylacetone Systematic Name
- 2-Propanone, 1-(4-pyridinyl)- Synonym
- 2-Propanone, 1-(4-pyridyl)- Synonym
- 2-Propanone, (4-pyridyl)- Synonym
- 1-(4-Pyridinyl)-2-propanone Synonym
- 4-Acetonylpyridine Synonym
- 4-Pyridinylacetone Synonym
- Methyl 4-pyridylmethyl ketone Synonym
- 1-(4-Pyridyl)-2-propanone Synonym
- 4-Pyridylacetone Synonym
- 4-(2-Oxopropyl)pyridine Synonym
- NSC 42613 Synonym
- 1-(Pyridin-4-yl)propan-2-one Synonym
- 1-(4-Pyridyl)-acetone Synonym
- 1-(Pyridin-4-yl)acetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.166 g/mol | RDKit | |
| 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 1.2131 | RDKit |
| 1.16 | chempirical lib | |
| Molar Refractivity | 38.622000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 135.068413908 g/mol | RDKit |
| Boiling Point | 76 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 135.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
