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5-Ethylpicolinic Acid
CAS: 770-08-1 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
770-08-1
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
5-Ethylpicolinic Acid
2-Pyridinecarboxylic acid, 5-ethyl-
Picolinic acid, 5-ethyl-
5-Ethyl-2-pyridinecarboxylic acid
5-Ethylpicolinic acid
5-Ethyl-2-picolinic acid
Identifiers:
SMILES:
CCc1ccc(C(=O)O)nc1
InChI:
InChI=1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)
Key Properties
Melting Point
110 °C @ Solvent: Heptane
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 | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SHCDHIRSCJOUBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | 5-Ethylpicolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.3421999999999998 | RDKit |
| Molar Refractivity | 40.57430000000001 | RDKit |
