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Ethyl 2-Methyl-3-Pyridinecarboxylate
CAS: 1721-26-2 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1721-26-2
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Ethyl 2-Methyl-3-Pyridinecarboxylate
3-Pyridinecarboxylic acid, 2-methyl-, ethyl ester
Nicotinic acid, 2-methyl-, ethyl ester
Ethyl 2-methyl-3-pyridinecarboxylate
Ethyl 2-methylnicotinate
2-Methylnicotinic acid ethyl ester
NSC 521051
2-Methylpyridine-3-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cccnc1C
InChI:
InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3
Key Properties
Boiling Point
126-127 °C @ Press: 24 Torr
CAS Common Chemistry
Melting Point
146-147 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Boiling Point | 126-127 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=CN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZORNSWZUZDUCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | Ethyl 2-methyl-3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 1.5667200000000001 | RDKit |
| Molar Refractivity | 44.93050000000002 | RDKit |
