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Methyl 6-Methylnicotinate
CAS: 5470-70-2 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5470-70-2
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
Methyl 6-Methylnicotinate
NSC 27973
6-Methyl-3-pyridinecarboxylic acid methyl ester
Methyl 6-methylaminonicotinate
5-Methoxycarbonyl-2-methylpyridine
3-(Methoxycarbonyl)-6-methylpyridine
6-Methylnicotinic acid methyl ester
Methyl 6-methyl-3-pyridinecarboxylate
Methyl 6-methylnicotinate
Nicotinic acid, 6-methyl-, methyl ester
3-Pyridinecarboxylic acid, 6-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(C)nc1
InChI:
InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 39.19 Ų | RDKit |
| Physical Properties | LogP | 1.17662 | RDKit |
| molecular_mass | 151.17 g/mol | Legacy Database | |
| cas-boiling-point | 106-108 °C @ Press: 18 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OC)C1=CN=C(C=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=VYPPZXZHYDSBSJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 32 °C | Legacy Database | |
| cas-name | Methyl 6-methylnicotinate | Legacy Database | |
| Molar | Molar Refractivity | 40.31350000000001 | RDKit |
