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Chemistry
Organic Building Blocks
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Ethyl 5,5,5-trifluoro-4-hydroxypentanoate
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[ CAS No. 70961-06-7 ] {[proInfo.proName]}

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CAS No. :70961-06-7 MDL No. :MFCD17267483
Formula : C6H8FN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 200.16 Pubchem ID :-
Synonyms :

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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

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[ 70961-06-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 70961-05-6 ]
  • [ 70961-06-7 ]
YieldReaction ConditionsOperation in experiment
98% With sodium tetrahydroborate In diethyl ether for 4h; Cooling with ice; To a solution of ethyl 5,5,5-trifluoro-4-oxovalerate (20) (15.8 g, 79.7 mmol) in anhydrous diethyl ether (160 mL), cooled in an ice/salt bath, was added powdered sodium borohydride (1.51 g, 40.0 mmol) in one portion. The cold mixture was stirred for 10 min, the bath was removed, and the mixture was stirred for 4 h. 1 M aq. KHSO4 (50 mL) was added slowly (careful - foam), the organic layer was separated, and the water layer was extracted with diethyl ether (3 × 30 mL). The combined organic layers were dried over MgSO4, filtered and concentrated under reduced pressure to give the target hydroxyester rac-21 (15.6 g, 98%) as a yellowish liquid. 1H NMR (250 MHz, CDCl3): δ = 1,25 (t, J = 7.1 Hz, 3 H), 1.80-2.12 (m, 2 H), 2.54 (t, J = 7.1 Hz, 2 H), 3.38-3.76 (bs, 1 H), 3.91-4.07 (m, 1 H), 4.14 (q, J = 7.1 Hz, 2 H); 13C NMR (62.9 MHz, CDCl3): δ = 13.9 (+), 24.5 (-), 29.6 (-), 61.0 (-), 69.5 (+, q, J = 31.2 Hz), 124.90 (-, q, J = 281.9 Hz), 173.9 (-); IR (film): 3460, 2989, 1724, 1373, 1278, 1131, 1021, 880 cm-1.
95% With hydrogen In diethyl ether
39% With sodium tetrahydroborate; ethanol at 0 - 20℃; for 5h; 1.16A Example 1.16A Ethyl 5,5,5-trifluoro-4-hydroxypentanoate (racemate) To a solution of ethyl 5,5,5-trifluoro-4-oxopentanoate (4.00 g, 20.2 mmol, 1.0 eq.) in ethanol (40 ml) was added sodium borohydride (3.82 g, 100.9 mmol, 5.0 eq.) in portions at 0°C. After stirring at RT for 5 h, the reaction mixture was poured into a mixture of aqueous hydrochloric acid (0.5 N) and ethyl acetate and stirred for 10 min. The aqueous solution was extracted with ethyl acetate, the combined organic layers were washed with water and brine, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, eluent: petroleum ether / ethyl acetate 92:8). Yield: 1.65 g (39% of theory). -NMR (400 MHz, DMSO-ri6): d [ppm] = 6.22 (d, 1H), 4.06 (q, 2H), 4.01-3.89 (m, 1H), 2.48-2.41 (m, 2H), 1.90-1.79 (m, 1H), 1.73-1.60 (m, 1H), 1.18 (t, 3H).
With sodium borohydrid In ethanol 8 4-Amino-4-trifluoromethylbutyric acid EXAMPLE 8 4-Amino-4-trifluoromethylbutyric acid To a solution of 30 mmole of 4-trifluoromethyl-4-oxobutyric acid ethyl ester in 20 ml of ethanol cooled to 0° C. is added 30 mmole of sodium borohydride. The reaction mixture is stirred at 0° C. for 4 hours then acidified with M HCl to a pH of 1. The solvent is evaporated under reduced pressure and the residue is partitioned between water and ether. The organic phase is washed with brine, dried over magnesium sulfate and concentrated to give 4-trifluoromethyl-4-hydroxybutyric acid ethyl ester.

Reference： [1]De Meijere, Armin; Kozhushkov, Sergei I.; Yufit, Dmitrii S.; Grosse, Christian; Kaiser, Marcel; Raev, Vitaly A. [Beilstein Journal of Organic Chemistry, 2014, vol. 10, p. 2844 - 2857]
[2]Ratier, Max; Pereyre, Michel; Davies, Alwyn G.; Sutcliffe, Roger [Journal of the Chemical Society. Perkin transactions II, 1984, p. 1907 - 1916]
[3]Current Patent Assignee: BAYER AG - WO2020/127504, 2020, A1 Location in patent: Page/Page column 68-69
[4]Current Patent Assignee: MERRELL TORAUDE; MERRELL TORAUDE ET COMPAGNIE - US4326071, 1982, A

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