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Ethyl 4-Pyridineacetate
CAS: 54401-85-3 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54401-85-3
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Ethyl 4-Pyridineacetate
4-Pyridineacetic acid, ethyl ester
Ethyl 4-pyridineacetate
Ethyl 4-pyridylacetate
Ethyl 4-pyridinylacetate
2-(Pyridin-4-yl)ethanoic acid ethyl ester
Ethyl 2-(4-pyridinyl)acetate
2-(4-Pyridyl)acetic acid ethyl ester
Ethyl 2-(4-pyridyl)acetate
(Pyridin-4-yl)acetic acid ethyl ester
(4-Pyridyl)acetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)Cc1ccncc1
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
107-108 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
18-19 °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 |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Boiling Point | 107-108 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QVLJLWHOILVHJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18-19 °C | CAS Common Chemistry |
| Name | Ethyl 4-pyridineacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 1.1872 | RDKit |
| Molar Refractivity | 44.57400000000003 | RDKit |
