Butyl 2,2,2-trifluoroacetate

C₆H₉F₃O₂CAS 367-64-6170.13 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: 1.016 g/mL (at 20 °C)
Boiling point: 102.7–102.8 °C
logP: 1.89Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

367-64-6

SMILES

CCCCOC(=O)C(F)(F)F

InChIKey

CLDYDTBRUJPBGU-UHFFFAOYSA-N

InChI

InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)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

7 names

Acetic acid, 2,2,2-trifluoro-, butyl ester
Acetic acid, trifluoro-, butyl ester
Butyl trifluoroacetate
Butyl perfluoroacetate
NSC 77658
n-Butyl trifluoroacetate
1-Butyl trifluoroacetate

Work with Butyl 2,2,2-trifluoroacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Butyl 2,2,3,3,4,4,4-heptafluorobutanoate1559-07-560 % similar Ethyl trifluoroacetate383-63-159 % similar Dibutyl oxalate2050-60-452 % similar Dibutyl carbonate542-52-952 % similar Tributyl citrate77-94-151 % similar Butyl 2-fluoroacetate371-49-348 % similar Butyl acetate123-86-448 % similar Dibutyl succinate141-03-748 % similar

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

Same formula

2,2,2-Trifluoroethyl butanoate371-27-7

Elsewhere

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