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Ethyl 4,4,4-Trifluoroacetoacetate
CAS: 372-31-6 | C6H7F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-31-6
Molecular Formula:
C6H7F3O3
Molecular Mass:
184.11 g/mol
Names and Synonyms:
Ethyl 4,4,4-Trifluoroacetoacetate
Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester
Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester
Ethyl 4,4,4-trifluoroacetoacetate
Ethyl (trifluoroacetyl)acetate
Ethyl γ,γ,γ-trifluoroacetoacetate
Ethyl 4,4,4-trifluoro-3-oxobutanoate
Ethyl 4,4,4-trifluoro-3-oxobutyrate
Ethyl 3-oxo-4,4,4-trifluorobutanoate
Ethyl trifluoroacetoacetate
Ethyl ω,ω,ω-trifluoroacetoacetate
Ethyl 4,4,4-trifluoroacetylacetonate
1-Ethoxy-4,4,4-trifluorobutane-1,3-dione
4,4,4-Trifluoro-3-oxobutanoic acid ethyl ester
4,4,4-Trifluoroacetoacetic acid ethyl ester
NSC 42739
NSC 49750
4,4,4-Trifluoro-3-oxo-butyric acid ethyl ester
Ethyl-4,4,4-trifloro-3-oxo-butanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)C(F)(F)F
InChI:
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
Key Properties
Boiling Point
133 °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 | 184.11 g/mol | CAS Common Chemistry |
| 184.11299999999997 g/mol | RDKit | |
| 184.034728744 g/mol | RDKit | |
| Boiling Point | 133 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCJKUQIPRNZDTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4,4,4-trifluoroacetoacetate | 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 | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.0710000000000002 | RDKit |
| Molar Refractivity | 32.31199999999999 | RDKit |
