Ethyl 3-methyl-4,4,4-trifluorobutyrate

C₇H₁₁F₃O₂CAS 95853-67-1184.16 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₇H₁₁F₃O₂
Molar mass: 184.16 g/mol
Exact mass: 184.0711 Da
logP: 2.14Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

95853-67-1

SMILES

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

InChIKey

SRVTXLPAWBTQSA-UHFFFAOYSA-N

InChI

InChI=1S/C7H11F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h5H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

Ethyl 3-methyl-4,4,4-trifluorobutanoate

Work with Ethyl 3-methyl-4,4,4-trifluorobutyrate

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-amino-4,4,4-trifluorobutyrate170804-18-963 % similar Ethyl 4,4,4-trifluoro-3-hydroxybutanoate372-30-563 % similar Ethyl isovalerate108-64-556 % similar Ethyl (3R)-3-hydroxybutanoate24915-95-551 % similar Ethyl 3-hydroxybutyrate35608-64-151 % similar Ethyl 4,4,4-trifluorobutyrate371-26-651 % similar Ethyl 3-hydroxybutyrate5405-41-451 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-451 % similar

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

Same formula

Ethyl 2-methyl-4,4,4-trifluorobutyrate136564-76-6

Elsewhere

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