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Ethyl 2,2,3,3,3-Pentafluoropropanoate
CAS: 426-65-3 | C5H5F5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
426-65-3
Molecular Formula:
C5H5F5O2
Molecular Mass:
192.08 g/mol
Names and Synonyms:
Ethyl 2,2,3,3,3-Pentafluoropropanoate
Propanoic acid, 2,2,3,3,3-pentafluoro-, ethyl ester
Propionic acid, pentafluoro-, ethyl ester
Propanoic acid, pentafluoro-, ethyl ester
Ethyl 2,2,3,3,3-pentafluoropropanoate
Ethyl pentafluoropropionate
Ethyl perfluoropropionate
Pentafluoropropanoic acid ethyl ester
Ethyl pentafluoropropanoate
Ethyl 2,2,3,3,3-pentafluoropropionate
Identifiers:
SMILES:
CCOC(=O)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C5H5F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3
Key Properties
Boiling Point
73 °C
CAS Common Chemistry
Melting Point
75.5 °C
CAS Common Chemistry
Density
1.29 g/cm³
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 | 192.08 g/mol | CAS Common Chemistry |
| 192.08299999999997 g/mol | RDKit | |
| 192.0209705 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.289 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 73 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F5O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBOFMRQAMAZKQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5 °C | CAS Common Chemistry |
| Name | Ethyl 2,2,3,3,3-pentafluoropropanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7470999999999999 | RDKit |
| Molar Refractivity | 27.63499999999999 | RDKit |
