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Ethyl 3,3,3-Trifluoro-2-Oxopropanoate
CAS: 13081-18-0 | C5H5F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13081-18-0
Molecular Formula:
C5H5F3O3
Molecular Mass:
170.09 g/mol
Names and Synonyms:
Ethyl 3,3,3-Trifluoro-2-Oxopropanoate
Propanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester
Pyruvic acid, trifluoro-, ethyl ester
Ethyl 3,3,3-trifluoro-2-oxopropanoate
Ethyl trifluoropyruvate
3,3,3-Trifluoro-2-oxopropanoic acid ethyl ester
Ethyl 2-oxo-3,3,3-trifluoropropanoate
Trifluoropyruvic acid ethyl ester
Ethyl 3,3,3-trifluoropyruvate
Identifiers:
SMILES:
CCOC(=O)C(=O)C(F)(F)F
InChI:
InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.09 g/mol | CAS Common Chemistry |
| 170.08599999999996 g/mol | RDKit | |
| 170.01907868 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJHQVUNUOIEYSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3,3,3-trifluoro-2-oxopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.6809 | RDKit |
| Molar Refractivity | 27.694999999999993 | RDKit |
