[ CAS No. 5405-41-4 ] {[proInfo.proName]}

Name: 5405-41-4|Ethyl 3-hydroxybutanoate|98%
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SKU: A147392
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3d Animation Molecule Structure of 5405-41-4

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Quality Control of [ 5405-41-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5405-41-4 ]

SDS Specification

Alternatived Products of [ 5405-41-4 ]

Product Details of [ 5405-41-4 ]

CAS No. :	5405-41-4	MDL No. :	MFCD00004545
Formula :	C₆H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMSUIQOIVADKIM-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	62572
Synonyms :		Chemical Name :	Ethyl 3-hydroxybutanoate

Calculated chemistry of [ 5405-41-4 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.4
TPSA :	46.53 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	41.6 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	26.1 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	33.8 mg/ml ; 0.256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Safety of [ 5405-41-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5405-41-4 ]

* 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.

Downstream synthetic route of [ 5405-41-4 ]

[ 5405-41-4 ] Synthesis Path-Downstream 1~19

1
[ 5405-41-4 ]
[ 18852-51-2 ]
[ 626-51-7 ]
[ 5832-70-2 ]

Reference： [1]Journal of the Chemical Society,1921,vol. 119,p. 339
Journal of the Chemical Society,1925,vol. 127,p. 475

2
[ 64-17-5 ]
[ 300-85-6 ]
[ 5405-41-4 ]

Reference： [1]Monatshefte fur Chemie,1929,vol. 53/54,p. 124
[2]Acta Chemica Scandinavica (1947),1972,vol. 26,p. 667 - 684

3
[ 5405-41-4 ]
[ 300-85-6 ]

Reference： [1]Journal of the American Chemical Society,1961,vol. 83,p. 4228 - 4233
[2]Journal of the Chemical Society C: Organic,1971,p. 3743 - 3748
[3]Journal of Physical Organic Chemistry,2011,vol. 24,p. 578 - 587

4
[ 5405-41-4 ]
[ 24915-95-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With alcohol dehydrogenase from Thermoanaerobium brockii; NADH-specific (R)-selective-ADH; YcnD-oxidoreductase at 30℃; for 24h; aq. buffer; Resolution of racemate; Enzymatic reaction; optical yield given as %ee; enantiospecific reaction;
	Multistep reaction.;

Reference： [1]Voss, Constance V.; Gruber, Christian C.; Faber, Kurt; Knaus, Tanja; Macheroux, Peter; Kroutil, Wolfgang [Journal of the American Chemical Society, 2008, vol. 130, # 42, p. 13969 - 13972]
[2]Ehrler, Juerg von; Seebach, Dieter [Helvetica Chimica Acta, 1989, vol. 72, p. 793 - 799]
[3]Turcu, Mihaela C.; Kiljunen, Eero; Kanerva, Liisa T. [Tetrahedron Asymmetry, 2007, vol. 18, # 14, p. 1682 - 1687]

5
[ 5405-41-4 ]
[ 24915-95-5 ]
[ 56816-01-4 ]

Yield	Reaction Conditions	Operation in experiment
	Yield given. Yields of byproduct given. Title compound not separated from byproducts;
	With pentyl cage-coated capillary column Resolution of racemate;
	With homochiral metal-organic cage [Zn₃(deprotonated [3+3] macrocyclic Schiff base of trans-1,2-diaminocyclohexane and 4-tert-butyl-2,6-diformylphenol)₂] coated capillary column In dichloromethane at 118℃; Resolution of racemate; enantioselective reaction;

Reference： [1]Garcia, Maria Jesus; Rebolledo, Francisca; Gotor, Vicente [Tetrahedron Asymmetry, 1993, vol. 4, # 10, p. 2199 - 2210]
[2]Xie, Shengming; Zhang, Junhui; Fu, Nan; Wang, Bangjin; Hu, Cong; Yuan, Liming [Molecules, 2016, vol. 21, # 11]
[3]Xie, Sheng-Ming; Fu, Nan; Li, Li; Yuan, Bao-Yan; Zhang, Jun-Hui; Li, Yan-Xia; Yuan, Li-Ming [Analytical Chemistry, 2018, vol. 90, # 15, p. 9182 - 9188]

6
[ 5405-41-4 ]
[ 107-88-0 ]

Yield	Reaction Conditions	Operation in experiment
100%	With trimethoxysilane; lithium methanolate In tetrahydrofuran for 0.5h; Ambient temperature;
	With lithium aluminium tetrahydride In tetrahydrofuran Heating;
	With lithium aluminium tetrahydride In tetrahydrofuran

95 %Spectr.	With [Ru(1,1,1-tris(diphenylphosphinomethyl)ethane)(trimethylenemethane)]; hydrogen In 1,4-dioxane at 140℃; for 16h; Autoclave; Inert atmosphere;
	With hydrogen In neat liquid at 193℃;	1-3 A commercial Raney copper catalyst was loaded into a 30 cubic centimeter fixed bed reactor, and hydrogen was thereafter supplied to the reactor at the pressures indicated in Table 1 below at a rate of 0.8 liters per minute, together with a neat liquid feed of ethyl-3-hydroxybutyrate (CAS 5405-41-4) from WILD Flavors, Inc. The products achieved from hydrogenating the ethyl-3-hydroxybutyrate at several reactor temperatures and the indicated liquid hourly space velocities are summarized in Table 1.

Reference： [1]Hojo, Makoto; Murakami, Chikara; Fujii, Atsuko; Hosomi, Akira [Tetrahedron Letters, 1999, vol. 40, # 5, p. 911 - 914]
[2]Harada, Toshiro; Kurokawa, Hideaki; Kagamihara, Yasuhiro; Tanaka, Sachi; Inoue, Atsushi; Oku, Akira [Journal of Organic Chemistry, 1992, vol. 57, # 5, p. 1412 - 1421]
[3]Zheng, Jian-Feng; Lan, Hong-Qiao; Yang, Rui-Feng; Peng, Qi-Long; Xiao, Zhen-Hua; Tuo, Shi-Chuan; Hu, Kong-Zhen; Xiang, Yong-Gang; Wei, Zhen; Huang, Pei-Qiang; Zhang, Zhen [Helvetica Chimica Acta, 2012, vol. 95, # 10, p. 1799 - 1808,10]
[4]Vom Stein, Thorsten; Meuresch, Markus; Limper, Dominik; Schmitz, Marc; Hölscher, Markus; Coetzee, Jacorien; Cole-Hamilton, David J.; Klankermayer, Jürgen; Leitner, Walter [Journal of the American Chemical Society, 2014, vol. 136, # 38, p. 13217 - 13225]
[5]Current Patent Assignee: ARCHER-DANIELS-MIDLAND CO - WO2017/119986, 2017, A1 Location in patent: Paragraph 0036-0038

7
[ 5303-65-1 ]
[ 5405-41-4 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 3913 - 3915

8
[ 19780-35-9 ]
[ 5405-41-4 ]
[ 52089-54-0 ]

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;

Reference： [1]Otsubo, Kenji; Inanaga, Junji; Yamaguchi, Masaru [Tetrahedron Letters, 1987, vol. 28, # 38, p. 4437 - 4440]
[2]Otsubo, Kenji; Inanaga, Junji; Yamaguchi, Masaru [Tetrahedron Letters, 1987, vol. 28, # 38, p. 4437 - 4440]

9
[ 5303-65-1 ]
NaNO₂ [ No CAS ]
[ 5405-41-4 ]

Reference： [1]Chemische Berichte,1904,vol. 37,p. 1265

10
[ 67-56-1 ]
[ 5405-41-4 ]
[ 1487-49-6 ]

Yield	Reaction Conditions	Operation in experiment
89%	With di(n-butyl)tin oxide In methanol for 12h; Heating;

Reference： [1]Baumhof, Patrick; Mazitschek, Ralph; Giannis, Athanassios [Angewandte Chemie - International Edition, 2001, vol. 40, # 19, p. 3672 - 3674]

11
[ 64-17-5 ]
[ 1487-49-6 ]
[ 5405-41-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium ethanolate

Reference： [1]Padhi, Santosh Kumar; Chadha, Anju [Synlett, 2003, # 5, p. 639 - 642]

12
[ 5405-41-4 ]
[ 124-41-4 ]
[ 1487-49-6 ]

Yield	Reaction Conditions	Operation in experiment
95 % Chromat.	In methanol at 20℃; for 17h;

Reference： [1]Kosaka, Naoyuki; Hiyama, Tamejiro; Nozaki, Kyoko [Macromolecules, 2004, vol. 37, # 12, p. 4484 - 4487]

13
[ 5405-41-4 ]
[ 625-72-9 ]
[ 56816-01-4 ]

Reference： [1]Tetrahedron Asymmetry,2007,vol. 18,p. 2394 - 2398

14
[ 141-97-9 ]
[ 5405-41-4 ]
[ 5303-65-1 ]

Yield	Reaction Conditions	Operation in experiment
70%	With water; ammonium formate;[Rh(pentamethylcyclopentadiene)(2,2'-bipyridine)H2O]SO4; at 80℃; for 1h;pH 4.5;Product distribution / selectivity;	[Referential Example 4]; 3.2 mmol of formate acid ammonium was poured into 3 mL of water so as to have the pH 4.5. 0.2 mmol of (eta5-tetramethylcyclopentadienyl) rhodium (III)(2,2'-bipyridyl) aqua complex and 0.2 mumol of ethyl acetoacetate whose R1 is CH3 and R2 is C2H5 in Fig. 2(b) were poured into the prepared formate ammonium aqueous solution, and the resulting mixture was reacted at 80C under argon atmosphere for an hour. After completion of the reaction, the pH of the reaction solution was adjusted to 9.0. Thereafter, extraction and condensation were performed with dichloromethane or diethyl ether to give a product. The resulting product was analyzed by 1H NMR. In isolation of the product, the reaction solution was condensed, and the condensed residue was dissolved in water, and the resulting water was made to pass through a cation exchange resin (DOWEX 50W-X2). After flowing 50 mL of water, 200 mL of 0.1 M aqueous ammonia was flown, and the solution was condensed to give 3-aminobutanate ethyl. [Results of Referential Examples 1 to 4]

Reference： [1]Patent: EP1932824,2008,A1 .Location in patent: Page/Page column 24

15
[ 5405-41-4 ]
[ 26164-26-1 ]
C₁₅H₂₀O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 2h; Inert atmosphere;	1.27 4.1.27 (S)-Mandelate ester of rac 25 To a solution of racemic alcohol (33 mg, 0.25 mmol), obtained by treatment of ethyl acetoacetate with NaBH4, in DCM (1.0 mL) was added (S)-(-)-α-methoxy phenylacetic acid (45.5 mg, 0.275 mmol), DMAP (5 mg, 15 mol%) and DCC (62.3 mg, 0.275 mmol) at 0 °C. The reaction mixture was stirred for 2 h at rt and the solvent was evaporated in vacuo. The crude product was triturated with cold ether (2 mL) to afford the mandelate ester of the alcohol in 90% yield as mixture of diastereomer. TLC: Rf 0.3 (9:1 hexanes:ethyl acetate). 1H NMR (300 MHz, CDCl3): δ 7.45-7.40 (m, 4H), 7.39-7.30 (m, 6H), 5.40-5.26 (m, 2H), 4.74-4.71 (2s, 2H), 4.13-4.04 (m, 2H), 3.96-3.77 (m, 2H), 3.42-3.39 (2s, 6H), 2.69-2.36 (m, 4H), 1.32-1.16 (m, 9H), 1.09 (t, J = 6.8 Hz, 3H).

Reference： [1]Raghavan, Sadagopan; Ravi, Anil [Tetrahedron, 2017, vol. 73, # 19, p. 2814 - 2823]

16
[ 5405-41-4 ]
[ 6168-83-8 ]
[ 24915-95-5 ]
[ 56816-01-4 ]

Reference： [1]Chirality,2018,vol. 30,p. 769 - 776

17
[ 5405-41-4 ]
[ 6168-83-8 ]
[ 24915-95-5 ]

Reference： [1]Chirality,2018,vol. 30,p. 769 - 776

18
[ 5405-41-4 ]
[ 35588-60-4 ]
[ 4187-56-8 ]
[ 27298-99-3 ]
C₁₂H₁₆ClNO₂ [ No CAS ]
C₁₂H₁₆ClNO₂ [ No CAS ]

Reference： [1]Chirality,2018,vol. 30,p. 1225 - 1232

19
[ 5405-41-4 ]
[ 538-23-8 ]
[ 2847158-01-2 ]
[ 2847158-02-3 ]

Yield	Reaction Conditions	Operation in experiment
	With Novozym 40086 In chloroform at 40℃; Molecular sieve; Inert atmosphere; Enzymatic reaction;	1 1. Synthesis of glycerol derivatives with ester linkage of 3-hydroxybutyric acid 1.0 g (2.21 mmol) of tricaprylin (C8TG, manufactured by Kao Corporation (trade name: Coconard RK)) in a 15 mL screw cap test tubeand 0.63 g (4.77 mmol) of ethyl 3-hydroxybutyrate (EHB, synthesized at Osaka Gas Co., Ltd.),Each substrate was completely dissolved by pipetting followed by vortexing.Next, 0.1 g of an immobilized lipase preparation (Lipozyme TLIM (manufactured by Novozymes) or Novozym 40086 (manufactured by Novozymes)),1.0 ml of chloroform (manufactured by Kishida Chemical Co., Ltd.) and 0.3 g of molecular sieve were added, and after purging with nitrogen, the flask was closed with a lid.Then, the screw cap test tube was set in a shaker and reacted for 48 hours under conditions of 40° C. and 300 strokes/min.After that, the screw cap test tube was set in a centrifuge and centrifuged at 3000 rpm for 5 minutes to collect the supernatant.The collected reaction liquid was concentrated to dryness.Next, the sample obtained when Novozym 40086 was used as the immobilized lipase preparation was subjected to gas chromatography (GC) analysis and purification by column chromatography by the methods described below.In the purification by column chromatography, fractions containing the desired product were identified by 1H NMR spectrum analysis and GC-MS analysis.

Reference： [1]Current Patent Assignee: KYOTO UNIVERSITY; OSAKA GAS CO LTD - JP2022/152572, 2022, A Location in patent: Paragraph 0033-0043

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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Code	Phrase
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 5405-41-4 ] {[proInfo.proName]}

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[ 5405-41-4 ] Synthesis Path-Downstream 1~19

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