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Molecule
6-Methyl-2-Pyridinecarboxaldehyde
CAS: 1122-72-1 · C7H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-72-1
- Molecular Formula
- C7H7NO
- Molecular Mass
- 121.14 g/mol
Identifiers
CAS Registry Number
1122-72-1
SMILES
Cc1cccc(C=O)n1
InChI Key
AHISYUZBWDSPQL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3
Names and Synonyms
- 6-Methyl-2-Pyridinecarboxaldehyde Synonym
- 2-Pyridinecarboxaldehyde, 6-methyl- Synonym
- Picolinaldehyde, 6-methyl- Synonym
- 6-Methyl-2-pyridinecarboxaldehyde Synonym
- 6-Methyl-2-picolinaldehyde Synonym
- 6-Methylpicolinaldehyde Synonym
- 2-Methyl-6-pyridinecarboxaldehyde Synonym
- 6-Methylpyridine-2-aldehyde Synonym
- 2-Formyl-6-methylpyridine Synonym
- 6-Methyl-2-pyridinecarbaldehyde Synonym
- NSC 8954 Synonym
- 6-Methylpyridine-2-carboxaldehyde Synonym
- 6-Methyl-2-formylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.14 g/mol | CAS Common Chemistry |
| 121.139 g/mol | RDKit | |
| Canonical SMILES | O=CC=1N=C(C=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHISYUZBWDSPQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 6-Methyl-2-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.20252 | RDKit |
| 1.2025 | RDKit | |
| Molar Refractivity | 34.3615 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 121.052763844 g/mol | RDKit |
| Boiling Point | 77-78 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 121.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO.
