Back to Search
Ethyl Isonicotinate
CAS: 1570-45-2 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1570-45-2
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
Ethyl Isonicotinate
4-Pyridinecarboxylic acid, ethyl ester
Isonicotinic acid, ethyl ester
Ethyl isonicotinate
4-Carbethoxypyridine
Ethyl 4-pyridinecarboxylate
4-Carboethoxypyridine
γ-Pyridinecarboxylic acid ethyl ester
4-Ethoxycarbonylpyridine
NSC 6854
Identifiers:
SMILES:
CCOC(=O)c1ccncc1
InChI:
InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/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 | 1.50 g/cm³ | Legacy Database | |
| cas-boiling-point | 219.5 °C | Legacy Database | |
| cas-canonical-smile | O=C(OCC)C=1C=CN=CC1 | Legacy Database | |
| cas-density | 1.5009 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=MCRPKBUFXAKDKI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 23 °C | Legacy Database | |
| cas-name | Ethyl isonicotinate | Legacy Database | |
| LogP | 1.2583 | RDKit | |
| 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 | 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 |
