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Molecule
Methyl 6-Methylnicotinate
CAS: 5470-70-2 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5470-70-2
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
5470-70-2
SMILES
COC(=O)c1ccc(C)nc1
InChI Key
VYPPZXZHYDSBSJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3
Names and Synonyms
- Methyl 6-Methylnicotinate Common Name
- 3-Pyridinecarboxylic acid, 6-methyl-, methyl ester Synonym
- Nicotinic acid, 6-methyl-, methyl ester Synonym
- Methyl 6-methylnicotinate Synonym
- Methyl 6-methyl-3-pyridinecarboxylate Synonym
- 6-Methylnicotinic acid methyl ester Synonym
- 3-(Methoxycarbonyl)-6-methylpyridine Synonym
- 5-Methoxycarbonyl-2-methylpyridine Synonym
- Methyl 6-methylaminonicotinate Synonym
- 6-Methyl-3-pyridinecarboxylic acid methyl ester Synonym
- NSC 27973 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CN=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYPPZXZHYDSBSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Methyl 6-methylnicotinate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.17662 | RDKit |
| 1.1766 | RDKit | |
| Molar Refractivity | 40.31350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 106-108 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
