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Molecule
Ethyl 2-Methyl-3-Pyridinecarboxylate
CAS: 1721-26-2 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1721-26-2
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
1721-26-2
SMILES
CCOC(=O)c1cccnc1C
InChI Key
TZORNSWZUZDUCU-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-Methyl-3-Pyridinecarboxylate Synonym
- 3-Pyridinecarboxylic acid, 2-methyl-, ethyl ester Synonym
- Nicotinic acid, 2-methyl-, ethyl ester Synonym
- Ethyl 2-methyl-3-pyridinecarboxylate Synonym
- Ethyl 2-methylnicotinate Synonym
- 2-Methylnicotinic acid ethyl ester Synonym
- NSC 521051 Synonym
- 2-Methylpyridine-3-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 1.5667200000000001 | RDKit |
| 1.5667 | RDKit | |
| Molar Refractivity | 44.93050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
