chempirical

Ethyl 4,4,4-trifluoroacetoacetate

C6H7F3O3CAS 372-31-6184.11 g/mol

Open in Covalent MOL file
OOOFFF
Alkyl halideEsterKetone

Properties

Molecular formula
C6H7F3O3
Molar mass
184.11 g/mol
Exact mass
184.0347 Da
Boiling point
133 °C
logP
1.07Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
372-31-6
SMILES
CCOC(=O)CC(=O)C(F)(F)F
InChIKey
OCJKUQIPRNZDTK-UHFFFAOYSA-N
InChI
InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester
  • Acetoacetic acid, 4,4,4-trifluoro-, ethyl ester
  • 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

Work with Ethyl 4,4,4-trifluoroacetoacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl pivaloylacetate17094-34-767 % similar Diethyl malonate105-53-359 % similar Diethyl 1,3-acetonedicarboxylate105-50-053 % similar Hexafluoroacetylacetone1522-22-152 % similar Ethyl trifluoroacetate383-63-152 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-350 % similar 4,4-Difluoro-3-oxobutanoic acid ethyl ester352-24-949 % similar Monoethyl malonate1071-46-148 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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