chempirical

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

C6H9F3O3CAS 372-30-5186.13 g/mol

Open in Covalent MOL file
OOOHFFF
AlcoholAlkyl halideEster

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

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

Diethyl 3-hydroxyglutarate32328-03-358 % similar Ethyl 3-hydroxybutyrate35608-64-154 % similar Ethyl 3-hydroxybutyrate5405-41-454 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-454 % similar Ethyl (R)-4-cyano-3-hydroxybutyrate141942-85-051 % similar Ethyl 4-chloro-3-hydroxybutyrate10488-69-450 % similar Ethyl isovalerate108-64-550 % similar (±)-Ethyl 3-hydroxyhexanoate2305-25-150 % similar

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

Elsewhere

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