Ethyl 4,4,4-trifluoroacetoacetate

C₆H₇F₃O₃CAS 372-31-6184.11 g/mol

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Alkyl halide Ester Ketone

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H226 Flammable liquid and vapor99.5% of notifiers
H302 Harmful if swallowed96.4% of notifiers
H315 Causes skin irritation70.3% of notifiers
H412 Harmful to aquatic life with long lasting effects98.6% of notifiers

Aggregated from 222 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, P501

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 Ethyl 4,4,5,5,5-Pentafluoro-3-oxovalerate663-35-467 % similar Methyl 4,4,4-trifluoroacetoacetate83643-84-961 % similar Ethyl heptafluorobutyrylacetate336-62-961 % similar Diethyl malonate105-53-359 % similar Isopropyl 4,4,4-trifluoroacetoacetate175230-50-956 % similar Diethyl 1,3-acetonedicarboxylate105-50-053 % similar Ethyl 3,3,3-trifluoropropionate352-23-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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