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Molecule
1-(6-Methyl-3-Pyridinyl)Ethanone
CAS: 36357-38-7 · C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36357-38-7
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
36357-38-7
SMILES
CC(=O)c1ccc(C)nc1
InChI Key
PVRYOKQFLBSILA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3
Names and Synonyms
- 1-(6-Methyl-3-Pyridinyl)Ethanone Systematic Name
- Ethanone, 1-(6-methyl-3-pyridinyl)- Synonym
- Ketone, methyl 6-methyl-3-pyridyl Synonym
- 1-(6-Methyl-3-pyridinyl)ethanone Synonym
- 2-Methyl-5-acetylpyridine Synonym
- 5-Acetyl-2-methylpyridine Synonym
- 5-Acetyl-2-picoline Synonym
- NSC 27972 Synonym
- 1-(6-Methylpyridin-3-yl)ethanone Synonym
- 3-Acetyl-6-methylpyridine Synonym
- 1-(6-Methyl-3-pyridyl)-1-ethanone Synonym
- 6-Methyl-3-acetylpyridine Synonym
- 1-(6-Methylpyridin-3-yl)ethan-1-one 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 | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0661 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 231-232 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CN=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVRYOKQFLBSILA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17.6 °C | CAS Common Chemistry |
| Name | 1-(6-Methyl-3-pyridinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.5926200000000001 | RDKit |
| 1.5926 | RDKit | |
| Molar Refractivity | 38.97850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 135.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
