2,2,2-Trifluoroethyl butanoate

C₆H₉F₃O₂CAS 371-27-7170.13 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₆H₉F₃O₂
Molar mass: 170.13 g/mol
Exact mass: 170.0555 Da
Density: 1.137 g/mL (at 25 °C)
Boiling point: 113 °C (at 747 Torr)
logP: 1.89Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

371-27-7

SMILES

CCCC(=O)OCC(F)(F)F

InChIKey

DEXWRCYOMLUJRF-UHFFFAOYSA-N

InChI

InChI=1S/C6H9F3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-4H2,1H3

Weigh it out

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

Names and synonyms

3 names

Butanoic acid, 2,2,2-trifluoroethyl ester
Butyric acid, 2,2,2-trifluoroethyl ester
2,2,2-Trifluoroethyl butyrate

Work with 2,2,2-Trifluoroethyl butanoate

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 butyrate105-54-455 % similar Butyl butyrate109-21-752 % similar 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-552 % similar Pentaerythrityl tetrastearate115-83-350 % similar Isobutyl butyrate539-90-250 % similar Pentyl butyrate540-18-150 % similar Hexyl butyrate2639-63-648 % similar Heptyl butyrate5870-93-948 % similar

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

Same formula

Butyl 2,2,2-trifluoroacetate367-64-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook