Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate

C₉H₁₁F₃O₄CAS 571-55-1240.18 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester Ether Ketone

Properties

Molecular formula: C₉H₁₁F₃O₄
Molar mass: 240.18 g/mol
Exact mass: 240.0609 Da
Density: 1.239 g/mL (at 25 °C)
Boiling point: 115–120 °C (at 10 Torr)
logP: 1.60Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled10% of notifiers
H302 Harmful if swallowed10% of notifiers
H312 Harmful in contact with skin10% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled10% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

571-55-1

SMILES

CCOC=C(C(=O)OCC)C(=O)C(F)(F)F

InChIKey

XNGGOXOLHQANRB-UHFFFAOYSA-N

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

Weigh it out

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

Names and synonyms

10 names

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
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

Work with Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl (ethoxymethylene)malonate87-13-867 % similar Ethyl 3,3,3-trifluoro-2-oxopropanoate13081-18-065 % similar Ethyl 2-(ethoxymethylene)acetoacetate3788-94-158 % similar Diethyl ethylidenemalonate1462-12-046 % similar Ethyl (ethoxymethylene)cyanoacetate94-05-345 % similar 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one17129-06-545 % similar (3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one59938-06-645 % similar Ethyl trifluoroacetate383-63-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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