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Ethyl 2-(Ethoxymethylene)-4,4,4-Trifluoro-3-Oxobutanoate
CAS: 571-55-1 | C9H11F3O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
571-55-1
Molecular Formula:
C9H11F3O4
Molecular Mass:
240.18 g/mol
Names and Synonyms:
Ethyl 2-(Ethoxymethylene)-4,4,4-Trifluoro-3-Oxobutanoate
Ethyl 3-(ethyloxy)-2-(trifluoroacetyl)-2-propenoate
Ethyl 2-(Ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
Ethyl 3-ethoxy-2-(trifluoroacetyl)acrylate
Ethyl 4,4,4-trifluoro-2-(ethoxymethylene)-3-oxobutanoate
Butanoic acid, 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxo-, ethyl ester
Acetoacetic acid, 2-(ethoxymethylene)-4,4,4-trifluoro-, ethyl ester
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate
2-Ethoxymethylene-3-oxo-4,4,4-trifluorobutyric acid ethyl ester
Ethyl 2-ethoxymethylene-4,4,4-trifluoroacetoacetate
Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate
2-Ethoxymethylene-4,4,4-trifluoroacetoacetic acid ethyl ester
Identifiers:
SMILES:
CCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChI:
InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
115-120 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.24 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 | 240.18 g/mol | CAS Common Chemistry |
| 240.17699999999994 g/mol | RDKit | |
| 240.060943492 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.239 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 115-120 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=COCC)C(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNGGOXOLHQANRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.6013000000000002 | RDKit |
| Molar Refractivity | 47.40400000000002 | RDKit |
