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Molecule
Ethyl 4,4,4-Trifluoroacetoacetate
CAS: 372-31-6 · C6H7F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 372-31-6
- Molecular Formula
- C6H7F3O3
- Molecular Mass
- 184.11 g/mol
Identifiers
CAS Registry Number
372-31-6
SMILES
CCOC(=O)CC(=O)C(F)(F)F
InChI Key
OCJKUQIPRNZDTK-UHFFFAOYSA-N
InChI
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
Names and Synonyms
- Ethyl 4,4,4-Trifluoroacetoacetate Synonym
- Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester Synonym
- Ethyl 4,4,4-trifluoroacetoacetate Synonym
- Ethyl (trifluoroacetyl)acetate Synonym
- Ethyl γ,γ,γ-trifluoroacetoacetate Synonym
- Ethyl 4,4,4-trifluoro-3-oxobutanoate Synonym
- Ethyl 4,4,4-trifluoro-3-oxobutyrate Synonym
- Ethyl 3-oxo-4,4,4-trifluorobutanoate Synonym
- Ethyl trifluoroacetoacetate Synonym
- Ethyl ω,ω,ω-trifluoroacetoacetate Synonym
- Ethyl 4,4,4-trifluoroacetylacetonate Synonym
- 1-Ethoxy-4,4,4-trifluorobutane-1,3-dione Synonym
- 4,4,4-Trifluoro-3-oxobutanoic acid ethyl ester Synonym
- 4,4,4-Trifluoroacetoacetic acid ethyl ester Synonym
- NSC 42739 Synonym
- NSC 49750 Synonym
- 4,4,4-Trifluoro-3-oxo-butyric acid ethyl ester Synonym
- Ethyl-4,4,4-trifloro-3-oxo-butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.11 g/mol | CAS Common Chemistry |
| 184.11299999999997 g/mol | RDKit | |
| 184.113 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.0710000000000002 | RDKit |
| 1.071 | RDKit | |
| Molar Refractivity | 32.31199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 184.034728744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 184.11 g/mol. Edit any field — others recompute live.
