(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

C₆H₇F₃O₂CAS 59938-06-6168.12 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ether Ketone

Properties

Molecular formula: C₆H₇F₃O₂
Molar mass: 168.12 g/mol
Exact mass: 168.0398 Da
logP: 1.67Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H330 Fatal if inhaled100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

59938-06-6

SMILES

CCO/C=C/C(=O)C(F)(F)F

InChIKey

YKYIFUROKBDHCY-ONEGZZNKSA-N

InChI

InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+

Weigh it out

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

Names and synonyms

6 names

3-Buten-2-one, 4-ethoxy-1,1,1-trifluoro-, (3E)-
3-Buten-2-one, 4-ethoxy-1,1,1-trifluoro-, (E)-
(3E)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
trans-4-Ethoxy-1,1,1-trifluoro-3-butene-2-one
(E)-4-Ethoxy-1,1,1-trifluoro-but-3-en-2-one
(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

Work with (3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one17129-06-5Stereo not defined

Similar compounds

(3E)-1,1,1-Trichloro-4-ethoxybut-3-en-2-one83124-74-763 % similar Ethyl 3-ethoxy-2-propenoate1001-26-950 % similar Ethyl (2E)-3-ethoxy-2-propenoate5941-55-950 % similar 3-Ethoxy-2-propenoyl chloride6191-99-748 % similar (E)-3-Ethoxyacrylic acid6192-01-448 % similar Ethyl trifluoroacetate383-63-147 % similar Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate571-55-145 % similar Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate1513-60-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-4 1-(Trifluoromethyl)cyclobutanecarboxylic acid277756-45-3 2,2,2-Trifluoroethyl methacrylate352-87-4

Elsewhere

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