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6-Methyl-2-Pyridinecarboxaldehyde
CAS: 1122-72-1 | C7H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-72-1
Molecular Formula:
C7H7NO
Molecular Weight:
121.139 g/mol
Names and Synonyms:
6-Methyl-2-Pyridinecarboxaldehyde
2-Pyridinecarboxaldehyde, 6-methyl-
Picolinaldehyde, 6-methyl-
6-Methyl-2-pyridinecarboxaldehyde
6-Methyl-2-picolinaldehyde
6-Methylpicolinaldehyde
2-Methyl-6-pyridinecarboxaldehyde
6-Methylpyridine-2-aldehyde
2-Formyl-6-methylpyridine
6-Methyl-2-pyridinecarbaldehyde
NSC 8954
6-Methylpyridine-2-carboxaldehyde
6-Methyl-2-formylpyridine
Identifiers:
SMILES:
Cc1cccc(C=O)n1
InChI:
InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,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 | 121.139 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.20252 | RDKit |
| molecular_mass | 121.14 g/mol | Legacy Database |
| cas-boiling-point | 77-78 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1N=C(C=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AHISYUZBWDSPQL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 30 °C None | Legacy Database |
| cas-name | 6-Methyl-2-pyridinecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.3615 | RDKit |
