Ethyl 4,4,4-trifluoro-3-hydroxybutanoate

C₆H₉F₃O₃CAS 372-30-5186.13 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Ester

Properties

Molecular formula: C₆H₉F₃O₃
Molar mass: 186.13 g/mol
Exact mass: 186.0504 Da
Density: 1.259 g/mL (at 25 °C)
Melting point: 25.5 °C
Boiling point: 90–91 °C (at 50 Torr)
logP: 0.86Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H225 Highly Flammable liquid and vapor16.7% of notifiers
H227 Combustible liquid16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

372-30-5

SMILES

CCOC(=O)CC(O)C(F)(F)F

InChIKey

ZWEDFBKLJILTMC-UHFFFAOYSA-N

InChI

InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3

Weigh it out

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

Names and synonyms

4 names

Butanoic acid, 4,4,4-trifluoro-3-hydroxy-, ethyl ester
Butyric acid, 4,4,4-trifluoro-3-hydroxy-, ethyl ester
Ethyl 4,4,4-trifluoro-3-hydroxybutyrate
Ethyl 3-hydroxy-4,4,4-trifluorobutyrate

Work with Ethyl 4,4,4-trifluoro-3-hydroxybutanoate

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

Ethyl 3-methyl-4,4,4-trifluorobutyrate95853-67-163 % similar Ethyl 3-amino-4,4,4-trifluorobutyrate170804-18-961 % similar Diethyl 3-hydroxyglutarate32328-03-358 % similar Ethyl (3R)-3-hydroxybutanoate24915-95-554 % similar Ethyl 3-hydroxybutyrate35608-64-154 % similar Ethyl 3-hydroxybutyrate5405-41-454 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-454 % similar Diethyl L-malate691-84-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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