[ CAS No. 52089-54-0 ] {[proInfo.proName]}

Name: 52089-54-0|Ethyl 2-hydroxybutanoate|98%
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CAS No. :	52089-54-0	MDL No. :	MFCD00014407
Formula :	C₆H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWWOQRSLYPHAMK-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	521365
Synonyms :		Chemical Name :	Ethyl 2-hydroxybutanoate

Safety of [ 52089-54-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P280-P370+P378-P403+P235-P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H227	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 52089-54-0 ]

* 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.

Upstream synthesis route of [ 52089-54-0 ]
Downstream synthetic route of [ 52089-54-0 ]

[ 52089-54-0 ] Synthesis Path-Upstream 1~4

1
[ 52089-54-0 ]
[ 533-68-6 ]

Reference： [1] Patent: WO2008/57336, 2008, A2, . Location in patent: Page/Page column 38

2
[ 52089-54-0 ]
[ 15933-07-0 ]

Yield	Reaction Conditions	Operation in experiment
13%	Stage #1: With Jones reagent In acetone at 0℃; for 0.166667 h; Stage #2: With water; sodium hydrogencarbonate In isopropyl alcohol; acetone	31b) Ethyl 2-oxobutanoate Jones Reagent (2.67 M, 7.51 mL, 20.05 mmol) was added dropwise to ethyl 2-hydroxybutanoate (2.65 g, 20.05 mmol) in acetone (67 mL) at 0° C., then the reaction mixture was stirred for 10 minutes. Any excess Jones reagent was quenched by the addition of iso-propanol, then the reaction mixture was neutralized with saturated sodium bicarbonate, and the acetone was removed by evaporation. Water was added and the solution was extracted with diethyl ether. The organic layer was dried over anhydrous magnesium sulfate, then filtered and concentrated. The residue was purified by silica gel chromatography eluding with 1:4 diethyl ether:hexanes to give 346.7 mg (13percent) of ethyl 2-oxobutanoate as an oil. ¹H NMR (400 MHz, d₆-DMSO): δ 4.19 (q, J=7 Hz, 2H), 2.80 (q, J=7 Hz, 2H), 1.24 (t, J=7 Hz, 3H), 0.94 (t, J=7 Hz, 3H).

Reference： [1] Patent: US2008/96921, 2008, A1, . Location in patent: Page/Page column 78
[2] Journal of Organic Chemistry, 1957, vol. 22, p. 1678
[3] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1887, vol. 19, p. 267[4] Chemische Berichte, 20 Ref. <1887>,698,

3
[ 52089-54-0 ]
[ 57332-84-0 ]

Reference： [1] Heterocycles, 1991, vol. 32, # 4, p. 693 - 701

4
[ 52089-54-0 ]
[ 72054-60-5 ]

Reference： [1] Heterocycles, 1991, vol. 32, # 4, p. 693 - 701

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Yield	Reaction Conditions	Operation in experiment
79%	With hydrogenchloride
	With copper(I) sulfate; copper(II) sulfate α-oxy-butyric acid ethyl ester;
	With hydrogenchloride Reflux;

Yield	Reaction Conditions	Operation in experiment
90%		8 Fluorination of ethyl-2-hydroxybutyrate EXAMPLE 8 Fluorination of ethyl-2-hydroxybutyrate A solution of ethyl-2-hydroxybutyrate (397 mg, 3 mmol) in CH2 Cl2 (5.0 mL) was added to N-methyl-N-phenylaminosulfur trifluoride (877 mg, 4.5 mmol) at -78° C.; under N2 and stirred for 16 h. After work-up and purification as above ethyl-2-fluorobutyrate (362 mg, 90%) was obtained. 1 H NMR in CDCl3 d 4.3-4.1 (q, 2H), 1.55 (d, 6H), 1.3-1.1 (t, 3H). 19 F (CDCl3) d -148 (1F).
90%		9 Fluorination of ethyl-2-hydroxybutyrate EXAMPLE 9 Fluorination of ethyl-2-hydroxybutyrate A solution of ethyl-2-hydroxybutyrate (397 mg, 3 mmol) in CH2 Cl2 (5.0 mL) was added to bis(methoxyethyl)aminosulfur trifluoride (994 mg, 4.5 mmol) at -78° C.; under N2 and stirred for 16 h. After work-up and purification as above ethyl-2-fluorobutyrate (362 mg, 90%) was obtained. 1 H NMR in CDCl3 d 4.3-4.1 (q, 2H), 1.55 (d, 6H), 1.3-1.1 (t, 3H). 19 F (CDCl3) d -148 (1F).
90%		8 Fluorination of ethyl-2-hydroxybutyrate EXAMPLE 8 Fluorination of ethyl-2-hydroxybutyrate A solution of ethyl-2-hydroxybutyrate (397 mg, 3 mmol) in CH2Cl2 (5.0 mL) was added to N-methyl-N-phenylaminosulfur trifluoride (877 mg, 4.5 mmol) at -78° C.; under N2 and stirred for 16 h. After work-up and purification as above ethyl-2-fluorobutyrate (362 mg, 90%) was obtained. 1H NMR in CDCl3 d 4.3-4.1 (q, 2H), 1.55 (d,6H), 1.3-1.1 (t,3H). 19F (CDCl3) d -148 (1F).

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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
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Yield	Reaction Conditions	Operation in experiment
	With samarium diiodide In tetrahydrofuran Ambient temperature; effect of additives: HMPA, 2-PrOH, DMAE, TMEDA; examination of further epoxy esters; regio- and stereoselectivity;
	With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide; isopropyl alcohol In tetrahydrofuran for 0.0166667h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

Yield	Reaction Conditions	Operation in experiment
	Rk.m. 1-(4-Methylpiperazinyl-(1)-formimidoyl)-guanidin -> 2-Amino-4-(1-hydroxypropyl)-6-(4-methylpiperazinyl-(1))-1,3,5-triazin;
	Rk.m.Guanidinen;
	Rk.m.CCl4, Triphenylphosphin -> 2-Chlorbuttersaeureethylester;

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: oxygen, t-BuOOH / Co(acac)2 / 1,2-dichloro-ethane; 2,2,4-trimethyl-pentane / 5 h / Ambient temperature 2: conc. hydrochloric acid, MeOH / 0.2 h / Ambient temperature 3: Na₂S₂O₃ / H₂O / 1 h
	Multi-step reaction with 3 steps 1: oxygen, t-BuOOH / Co(acac)2 / 1,2-dichloro-ethane; 2,2,4-trimethyl-pentane / 5 h / Ambient temperature 2: conc. hydrochloric acid, MeOH / 0.2 h / Ambient temperature 3: Na₂S₂O₃ / methanol; H₂O / 1 h
	Multi-step reaction with 3 steps 1: oxygen, t-BuOOH / Co(acac)2 / 1,2-dichloro-ethane; 2,2,4-trimethyl-pentane / 5 h / Ambient temperature 2: conc. hydrochloric acid, methanol / 0.2 h / Ambient temperature 3: Na₂S₂O₃ / H₂O / 1 h

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: conc. hydrochloric acid, MeOH / 0.2 h / Ambient temperature 2: Na₂S₂O₃ / H₂O / 1 h
	Multi-step reaction with 2 steps 1: conc. hydrochloric acid, MeOH / 0.2 h / Ambient temperature 2: Na₂S₂O₃ / methanol; H₂O / 1 h

[ CAS No. 52089-54-0 ] {[proInfo.proName]}

Quality Control of [ 52089-54-0 ]

Related Doc. of [ 52089-54-0 ]

Product Details of [ 52089-54-0 ]

Safety of [ 52089-54-0 ]

Application In Synthesis of [ 52089-54-0 ]

[ 52089-54-0 ] Synthesis Path-Upstream 1~4

[ 52089-54-0 ] Synthesis Path-Downstream 1~86

Related Functional Groups of [ 52089-54-0 ]

Aliphatic Chain Hydrocarbons

Alcohols

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 52089-54-0 ]