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Ethyl Nicotinate
CAS: 614-18-6 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-18-6
Molecular Formula:
C8H9NO2
Molecular Weight:
151.16499999999996 g/mol
Names and Synonyms:
Ethyl Nicotinate
Ethyl pyridine-3-oate
NSC 8872
Nikethan
Nicaethan
Mucotherm
Ignocut
Ignicut
3-(Ethoxycarbonyl)pyridine
β-Pyridinecarboxylic acid ethyl ester
Ethyl 3-pyridinecarboxylate
3-Carbethoxypyridine
Ethyl nicotinate
Ba 2673
Nikithan
Nicotinic acid, ethyl ester
3-Pyridinecarboxylic acid, ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cccnc1
InChI:
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database | |
| cas-boiling-point | 224 °C | Legacy Database | |
| cas-canonical-smile | O=C(OCC)C=1C=NC=CC1 | Legacy Database | |
| cas-density | 1.1150 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=XBLVHTDFJBKJLG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 8.5 °C | Legacy Database | |
| cas-name | Ethyl nicotinate | Legacy Database | |
| LogP | 1.2583 | RDKit | |
| Molecular | Molecular Weight | 151.16499999999996 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 | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 39.19 Ų | RDKit |
| Molar | Molar Refractivity | 40.193500000000014 | RDKit |
