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

Hazards

Danger

H225 Highly Flammable liquid and vapor97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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+P233, P403+P235, P405, P501

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 Propyl butyrate105-66-855 % similar Butyl butyrate109-21-752 % similar 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-552 % similar Chloromethyl butanoate33657-49-752 % similar Butyric anhydride106-31-050 % similar Pentaerythrityl tetrastearate115-83-350 % similar Isobutyl butyrate539-90-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Butyl 2,2,2-trifluoroacetate367-64-6 Ethyl 4,4,4-trifluorobutyrate371-26-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook