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Cas Database

123-66-0

123-66-0

Identification

Synonyms:Caproicacid ethyl ester;Hexanoic acid, monoethyl ester (9CI);Ethyl hexanoate;Hxanoic acid, ethyl ester;Ethylhexanoat;

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Safety information and MSDS view more

  • Pictogram(s):IrritantXi

  • Hazard Codes:Xi

  • Signal Word:Warning

  • Hazard Statement:H226 Flammable liquid and vapour

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

  • Fire-fighting measures: Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

  • Exposure controls/personal protection:Occupational Exposure limit valuesBiological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

Supplier and reference price

  • Manufacture/Brand
  • Product Description
  • Packaging
  • Price
  • Delivery
  • Purchase
  • Manufacture/Brand:Usbiological
  • Product Description:Ethyl Caproate
  • Packaging:5ml
  • Price:$ 276
  • Delivery:In stock
  • Buy Now
  • Manufacture/Brand:TRC
  • Product Description:EthylCaproate
  • Packaging:100g
  • Price:$ 320
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:Ethyl Hexanoate >99.0%(GC)
  • Packaging:500mL
  • Price:$ 56
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:Ethyl Hexanoate >99.0%(GC)
  • Packaging:25mL
  • Price:$ 16
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Ethyl Hexanoate ≥98%, FCC, FG
  • Packaging:20 kg
  • Price:$ 522
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Ethyl Hexanoate ≥98%, FCC, FG
  • Packaging:20kg-k
  • Price:$ 506
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Ethyl Hexanoate natural, ≥98%, FCC, FG
  • Packaging:9 kg
  • Price:$ 433
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Ethyl Hexanoate natural, ≥98%, FCC, FG
  • Packaging:4 kg
  • Price:$ 304
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Ethyl Hexanoate ≥98%, FCC, FG
  • Packaging:1 kg
  • Price:$ 67
  • Delivery:In stock
  • Buy Now
  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Ethyl Hexanoate ≥98%, FCC, FG
  • Packaging:9 kg
  • Price:$ 274
  • Delivery:In stock
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Relevant articles and documentsAll total 70 Articles be found

-

Adkins,Folkers,Kinsey

, p. 2714 (1931)

-

Catalytic performance of divanadium-substituted molybdophosphate acid, H5PMo10V2O40, in liquid-phase esterification of hexanoic acid

Bamoharram, Fatemeh F.,Heravi, Majid M.,Roshani, Mina,Mir, Hamzeh

, p. 3119 - 3125 (2009)

Divanadium-substituted molybdophosphate acid, H5PMo 10V2O40, efficiently catalyzes the synthesis of ethylhexanoate from hexanoic acid and ethanol at reflux temperature and under solventless conditions. Comparison of H5PMo10V 2O40 with the other heteropolyacids showed that this catalyst gives the highest total yield of ethylhexanoate. The effects of the molar ratio of acid:alcohol, reaction times, and temperatures were studied.

Kinetic model for the esterification of ethyl caproate for reaction optimization

De Barros, Dragana P.C.,Pinto, Fatima,Fonseca, Luis P.,Cabral, Joaquim M.S.,Lemos

, p. 16 - 22 (2014)

The present work aims to achieve additional insight on a mechanism describing the fundamental steps involved in the esterification reactions catalyzed by cutinase. The synthesis of ethyl caproate has been used as a model system to obtain a suitable kinetic model to estimate the activation energies involved in the various steps of the reaction pathway. Kinetic measurements have been made for the enzymatic esterification of caproic acid with ethyl alcohol catalyzed by recombinant Fusarium solani pisi cutinase expressed in Saccharomyces cerevisiae SU50. Different temperature conditions, from 25 to 50 C, were tested for two different alcohol/acid molar ratios (R = 1 and R = 2). The third ordered Ping Pong Bi Bi mechanism with alcohol inhibition was shown to be able to describe the experimental results. The model shows that the productivity decreases as the reaction temperature increases.

Kinetic cutinase-catalyzed esterification of caproic acid in organic solvent system

De Barros, Dragana P. C.,Lemos, Francisco,Fonseca, Luis P.,Cabral, Joaquim M. S.

, p. 285 - 293 (2010)

Practical application of any chemical reaction requires the knowledge of its kinetics; in particular if one wishes to be able to describe a chemical reactor over an extended range of reaction conditions or if one intends to optimize the reaction conditions, a suitable kinetic model must be obtained. In order to ensure that the model is applicable over a wide range of experimental conditions it should be based on a mechanistic scheme describing the fundamental steps involved in the reaction; the development of these kind of models can also be used to provide insight into the processes that are taking place. A kinetic study, using experiments carried out in a batch stirred reactor, has been made for the enzymatic esterification of caproic acid with ethyl alcohol catalyzed by Fusarium solani pisi cutinase. Different acid and alcohol concentrations (whilst also varying the acid/alcohol molar ratio) were tested and the results were used to identify the best reaction scheme to describe the results obtained over an extended range of conditions. Several different approaches were used to identify the most adequate mechanistic model, namely by resorting to the quasi stationary state and the rate-limiting hypothesis. The main kinetic characteristics observed in esterification reaction were found to follow an ordered Ping-Pong Bi-Bi mechanism but different modifications were used o ensure that the kinetic model was applicable over the entire range of experimental conditions that were covered.

Fully recyclable Br?nsted acid catalyst systems

Watson, Christopher B.,Kuechle, Adrianna,Bergbreiter, David E.

, p. 1266 - 1273 (2021/02/26)

Homogeneous and heterogeneous sulfonic acid catalysts are some of the most common catalysts used in organic chemistry. This work explores an alternative scheme using a fully recyclable polymeric solvent (a poly-α-olefin (PAO)) and soluble PAO-anchored polyisobutylene (PIB)-bound sulfonic acid catalysts. This PAO solvent is nonvolatile and helps to exclude water by its nonpolar nature which in turn drives reactions without the need for distillation of water, avoiding the need for excess reagents. This highly nonpolar solvent system uses polyisobutylene (PIB) bound sulfonic acid catalysts that are phase-anchored in solvents like PAO. The effectivenes of these catalysts was demonstrated by their use in esterifications, acetalizations, and multicomponent condensations. These catalysts and the PAO solvent phase show excellent recyclability in schemes where products are efficiently separated. For example, this non-volatile polymeric solvent and the PIB-bound catalyst can be recycled quantitatively when volatile products are separated and purified by distillation. In other cases, product purification can be effected by product self-separation or by extraction.

MOFs based on 1D structural sub-domains with Br?nsted acid and redox active sites as effective bi-functional catalysts

Díaz, Urbano,Moreno, José María,Velty, Alexandra

, p. 3572 - 3585 (2020/06/25)

A novel family of lamellar MOF-type materials, which contain Br?nsted acid sites together with redox active centers, based on assembled 1D organic-inorganic nanoribbons were obtained through direct solvothermal synthesis routes, using specific monotopic benzylcarboxylate spacers with thiol substituents in thepara-position like structural modulator compounds and effective post-synthesis oxidized treatments to generate accessible sulfonic groups. Low-dimensional aluminum metal-organic materials, containing free sulfonic pendant groups (Al-ITQ-SO3H), were successfully tested in several acid reactions, such as acetalization, esterification and ring opening of epoxides with a significant impact on fine chemistry processes. The direct introduction of stabilized Pd nanoparticles, cohabitating with pendant sulfonic groups, allowed the preparation of active bi-functional MOF-type hybrid materials (Al-ITQ-SO3H/Pd) capable of carrying out one-pot two-step oxidation-acetalization reactions, exhibiting high yield and high activity during consecutive catalytic cycles.

Synthesis of α,β- and β-Unsaturated Acids and Hydroxy Acids by Tandem Oxidation, Epoxidation, and Hydrolysis/Hydrogenation of Bioethanol Derivatives

Faria, Jimmy,Komarneni, Mallik R.,Li, Gengnan,Pham, Tu,Resasco, Daniel E.,Ruiz, Maria P.,Santhanaraj, Daniel

supporting information, p. 7456 - 7460 (2020/03/23)

We report a reaction platform for the synthesis of three different high-value specialty chemical building blocks starting from bio-ethanol, which might have an important impact in the implementation of biorefineries. First, oxidative dehydrogenation of ethanol to acetaldehyde generates an aldehyde-containing stream active for the production of C4 aldehydes via base-catalyzed aldol-condensation. Then, the resulting C4 adduct is selectively converted into crotonic acid via catalytic aerobic oxidation (62 % yield). Using a sequential epoxidation and hydrogenation of crotonic acid leads to 29 % yield of β-hydroxy acid (3-hydroxybutanoic acid). By controlling the pH of the reaction media, it is possible to hydrolyze the oxirane moiety leading to 21 % yield of α,β-dihydroxy acid (2,3-dihydroxybutanoic acid). Crotonic acid, 3-hydroxybutanoic acid, and 2,3-dihydroxybutanoic acid are archetypal specialty chemicals used in the synthesis of polyvinyl-co-unsaturated acids resins, pharmaceutics, and bio-degradable/ -compatible polymers, respectively.

Enantioselective Synthesis of β-Amino Acid Derivatives Enabled by Ligand-Controlled Reversal of Hydrocupration Regiochemistry

Buchwald, Stephen L.,Guo, Sheng,Zhu, Jiaqi

supporting information, p. 20841 - 20845 (2020/09/16)

A Cu-catalyzed enantioselective hydroamination of α,β-unsaturated carbonyl compounds for the synthesis of β-amino acid derivatives was achieved through ligand-controlled reversal of the hydrocupration regioselectivity. While the hydrocupration of α,β-unsaturated carbonyl compounds to form α-cuprated species has been extensively investigated, we report herein that, in the presence of an appropriate ancillary chiral ligand, the opposite regiochemistry can be observed for cinnamic acid derivatives, leading to the delivery of the copper to the β-position. This copper can react with an electrophilic aminating reagent, 1,2-benzisoxazole, to provide enantioenriched β-amino acid derivatives, which are important building blocks for the synthesis of natural products and bioactive small molecules.

'Clean' hydrolase reactions using commercial washing powder

Zhang, Jie,Tonin, Fabio,Zhang, Wuyuan,Hagedoorn, Peter-Leon,Mallée, Lloyd,Hollmann, Frank

, p. 24039 - 24042 (2019/08/15)

We report the use of commercial laundry powder as a biocatalyst for a range of lipase-catalysed reactions including (trans)esterification, ester hydrolysis and chemoenzymatic epoxidation reactions. The enzymatic laundry powder exhibited excellent stability and recyclability, making it a readily available and cheap biocatalyst for chemical transformations.

Process route upstream and downstream products

Process route

(2E,4E)-ethyl hexa-2,4-dienoate
2396-84-1

(2E,4E)-ethyl hexa-2,4-dienoate

Ethyl hexanoate
123-66-0

Ethyl hexanoate

ethyl (E)-hex-2-enoate
27829-72-7

ethyl (E)-hex-2-enoate

ethyl (E)-3-hexenoate
26553-46-8

ethyl (E)-3-hexenoate

ethyl (3Z)-hex-3-enoate
64187-83-3

ethyl (3Z)-hex-3-enoate

Conditions
Conditions Yield
With hydrogen; silica-supported [(CH2)3-N(CH2PPh2)2][Pd(dba)]; In methanol; at 25 ℃; for 1h; under 724.007 Torr; Title compound not separated from byproducts;
86 % Chromat.
4 % Chromat.
3 % Chromat.
7 % Chromat.
ethanol
64-17-5

ethanol

diethyl ether
60-29-7,927820-24-4

diethyl ether

octanol
111-87-5

octanol

Ethyl hexanoate
123-66-0

Ethyl hexanoate

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

(E/Z)-2-buten-1-ol
6117-91-5,542-72-3

(E/Z)-2-buten-1-ol

ethene
74-85-1

ethene

2-ethyl-1-butanol
97-95-0

2-ethyl-1-butanol

butyl ethyl ether
628-81-9

butyl ethyl ether

ethyl n-hexyl ether
5756-43-4

ethyl n-hexyl ether

acetic acid butyl ester
123-86-4

acetic acid butyl ester

carbon dioxide
124-38-9,18923-20-1

carbon dioxide

carbon monoxide
201230-82-2

carbon monoxide

acetaldehyde
75-07-0,9002-91-9

acetaldehyde

ethyl acetate
141-78-6

ethyl acetate

hexanal
66-25-1

hexanal

butanoic acid ethyl ester
105-54-4

butanoic acid ethyl ester

butanone
78-93-3

butanone

iso-butanol
78-92-2,15892-23-6

iso-butanol

butan-1-ol
71-36-3

butan-1-ol

hexan-1-ol
111-27-3

hexan-1-ol

Conditions
Conditions Yield
at 295 ℃; Autoclave; Supercritical conditions;
ethanol
64-17-5

ethanol

diethyl ether
60-29-7,927820-24-4

diethyl ether

octanol
111-87-5

octanol

Ethyl hexanoate
123-66-0

Ethyl hexanoate

2-Ethylhexyl alcohol
104-76-7

2-Ethylhexyl alcohol

(E/Z)-2-buten-1-ol
6117-91-5,542-72-3

(E/Z)-2-buten-1-ol

ethene
74-85-1

ethene

2-ethyl-1-butanol
97-95-0

2-ethyl-1-butanol

butyl ethyl ether
628-81-9

butyl ethyl ether

acetic acid butyl ester
123-86-4

acetic acid butyl ester

carbon dioxide
124-38-9,18923-20-1

carbon dioxide

carbon monoxide
201230-82-2

carbon monoxide

acetaldehyde
75-07-0,9002-91-9

acetaldehyde

ethyl acetate
141-78-6

ethyl acetate

hexanal
66-25-1

hexanal

butanoic acid ethyl ester
105-54-4

butanoic acid ethyl ester

butanone
78-93-3

butanone

iso-butanol
78-92-2,15892-23-6

iso-butanol

butan-1-ol
71-36-3

butan-1-ol

hexan-1-ol
111-27-3

hexan-1-ol

Conditions
Conditions Yield
at 275 ℃; for 5h; under 76005.1 Torr; Pressure; Time; Catalytic behavior; Autoclave; Supercritical conditions;
acetaldehyde
75-07-0,9002-91-9

acetaldehyde

diethyl acetal
105-57-7,30846-29-8

diethyl acetal

homoalylic alcohol
627-27-0

homoalylic alcohol

Ethyl hexanoate
123-66-0

Ethyl hexanoate

(E/Z)-2-buten-1-ol
6117-91-5,542-72-3

(E/Z)-2-buten-1-ol

2,4-hexadienal
80466-34-8,4488-48-6

2,4-hexadienal

2,4,6-octatrienal
17609-31-3

2,4,6-octatrienal

ethyl hex-3-enoate
2396-83-0

ethyl hex-3-enoate

butyraldehyde
123-72-8

butyraldehyde

ethyl acetate
141-78-6

ethyl acetate

crotonaldehyde
123-73-9,4170-30-3

crotonaldehyde

butan-1-ol
71-36-3

butan-1-ol

Conditions
Conditions Yield
In ethanol; at 180 ℃; under 15001.5 Torr; Reagent/catalyst; Catalytic behavior; Autoclave; Inert atmosphere;
(2E,4E)-ethyl hexa-2,4-dienoate
2396-84-1

(2E,4E)-ethyl hexa-2,4-dienoate

Ethyl hexanoate
123-66-0

Ethyl hexanoate

ethyl (E)-hex-2-enoate
27829-72-7

ethyl (E)-hex-2-enoate

Conditions
Conditions Yield
With <(But2PH)PdPBut2>2 pretreated with O2; hydrogen; In tetrahydrofuran; for 3h; Yield given. Yields of byproduct given; Ambient temperature;
ethanol
64-17-5

ethanol

hexan-1-amine
111-26-2

hexan-1-amine

carbon monoxide
201230-82-2

carbon monoxide

Ethyl hexanoate
123-66-0

Ethyl hexanoate

ethyl n-valerate
539-82-2

ethyl n-valerate

ethyl heptanoate
106-30-9

ethyl heptanoate

N-hexylcarbamic acid ethyl ester
7451-47-0

N-hexylcarbamic acid ethyl ester

Conditions
Conditions Yield
With oxygen; Sulfate; zirconium(IV) oxide; palladium dichloride; at 170 ℃; for 3h; under 45003.6 Torr; Further byproducts given. Title compound not separated from byproducts;
81%
ethanol
64-17-5

ethanol

hexan-1-ol
111-27-3

hexan-1-ol

Ethyl hexanoate
123-66-0

Ethyl hexanoate

1-hexyl acetate
142-92-7

1-hexyl acetate

n-hexyl caproate
6378-65-0

n-hexyl caproate

ethyl acetate
141-78-6

ethyl acetate

Conditions
Conditions Yield
at 220 - 310 ℃;
diazoacetic acid ethyl ester
623-73-4

diazoacetic acid ethyl ester

Ethyl hexanoate
123-66-0

Ethyl hexanoate

ethyl 3-methylpentanoate
5870-68-8

ethyl 3-methylpentanoate

Conditions
Conditions Yield
With C31H9AgBF27N6O; at 0 - 40 ℃; for 4h; under 190013 Torr; Overall yield = 85 %; Supercritical conditions; Sonication;
3-octanone
106-68-3

3-octanone

Ethyl hexanoate
123-66-0

Ethyl hexanoate

amyl propionate
624-54-4

amyl propionate

Conditions
Conditions Yield
With D-(+)-glucose; In aq. buffer; at 15 ℃; for 16h; Overall yield = 44.3 %;
With glucose dehydrogenase; D-glucose; potassium chloride; NADPH; In aq. buffer; at 30 ℃; pH=8.5; regioselective reaction; Enzymatic reaction;
ethanol
64-17-5

ethanol

1-penten
109-67-1

1-penten

carbon monoxide
201230-82-2

carbon monoxide

Ethyl hexanoate
123-66-0

Ethyl hexanoate

manzanate
39255-32-8

manzanate

Conditions
Conditions Yield
With bis(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)(di-iodo)palladium(II); In N,N-dimethyl acetamide; for 24h; under 51716.2 Torr; Reagent/catalyst; Overall yield = 99 %Chromat.; regioselective reaction; Autoclave; Heating;

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  • EAST CHEMSOURCES LIMITED
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  • Amadis Chemical Co., Ltd.
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  • Chemwill Asia Co., Ltd.
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