Tag: 100-200

Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach was written by Araki, Mitsugu;Kanda, Naoto;Iwata, Hiroaki;Sagae, Yukari;Masuda, Katsuyoshi;Okuno, Yasushi. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2020.Application of 2198-61-0 The following contents are mentioned in the article:

Recent work has gradually been clarifying the binding site of non-electrophilic agonists on the transient receptor potential A1 (TRPA1). This study searched for non-electrophilic TRPA1 agonists by means of in silico drug discovery techniques based on three-dimensional (3-D) protein structure. First, agonist-bound pocket structures were explored using an advanced mol. dynamics simulation starting from the cryo-electron microscopic structure of TRPA1, and several pocket structures suitable for virtual screening were extracted by structure evaluation using known non-electrophilic TRPA1 agonists. Next, 49 compounds were selected as new non-electrophilic agonist candidates from a library of natural products comprising 10,555 compounds by mol. docking toward these pocket structures. Measurement of the TRPA1 agonist activity of these compounds showed notable TRPA1 activation with three compounds (decanol, 2-ethyl-1-hexanol, phenethyl butanoate). Decanol and 2-ethyl-1-hexanol, which are categorized as fatty alcs., in particular have a novel chem. scaffold for TRPA1 activation. The results of this study are expected to be of considerable use in understanding the mol. mechanism of TRPA1 recognition by non-electrophilic agonists. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application of 2198-61-0).

Isopentyl hexanoate (cas: 2198-61-0) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Application of 2198-61-0

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach was written by Araki, Mitsugu;Kanda, Naoto;Iwata, Hiroaki;Sagae, Yukari;Masuda, Katsuyoshi;Okuno, Yasushi. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2020.Formula: C10H20O2 The following contents are mentioned in the article:

Recent work has gradually been clarifying the binding site of non-electrophilic agonists on the transient receptor potential A1 (TRPA1). This study searched for non-electrophilic TRPA1 agonists by means of in silico drug discovery techniques based on three-dimensional (3-D) protein structure. First, agonist-bound pocket structures were explored using an advanced mol. dynamics simulation starting from the cryo-electron microscopic structure of TRPA1, and several pocket structures suitable for virtual screening were extracted by structure evaluation using known non-electrophilic TRPA1 agonists. Next, 49 compounds were selected as new non-electrophilic agonist candidates from a library of natural products comprising 10,555 compounds by mol. docking toward these pocket structures. Measurement of the TRPA1 agonist activity of these compounds showed notable TRPA1 activation with three compounds (decanol, 2-ethyl-1-hexanol, phenethyl butanoate). Decanol and 2-ethyl-1-hexanol, which are categorized as fatty alcs., in particular have a novel chem. scaffold for TRPA1 activation. The results of this study are expected to be of considerable use in understanding the mol. mechanism of TRPA1 recognition by non-electrophilic agonists. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Formula: C10H20O2).

Octyl acetate (cas: 112-14-1) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Formula: C10H20O2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Absorbent selection based on the COSMO-RS method for carbon capture in integrated gasification combined cycle plant was written by Li, Yun;Huang, Weijia;Zheng, Danxing;Mi, Yue. And the article was included in Beijing Huagong Daxue Xuebao, Ziran Kexueban in 2014.Application In Synthesis of Ethyl 3-ethoxypropanoate The following contents are mentioned in the article:

Around 150 commonly used industrial solvents, with and without N atoms in their mols., have been compared as absorbents at T=298.15 K for carbon capture in IGCC plants according to the feed gas characteristics. Henry’s constants of the CO₂+absorbent systems were calculated using the COSMO-RS software. It was found that the amount of CO₂ absorbed decreased with the increasing number of hydroxyl groups in the absorbent mol. Absorbents having ether, ketone or ester groups showed excellent absorption behavior for CO₂. However, acids, alcs. and alkanes showed the worst dissolving ability for CO₂. The isothermal synthesis method was employed for the determination of CO₂ solubility in four selected absorbents with ether and ester groups at T=298.15 K and pressures up to 1.3 MPa. In addition, Henry’s constants of the above systems were calculated It was found that the exptl. data showed good agreement with the predicted values. It was found that diethylene glycol monoethyl ether acetate (carbitol acetate) was the best absorbent for CO₂ and this material should be studied further for use in carbon capture in an integrated gasification combined cycle (IGCC) plant. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Application In Synthesis of Ethyl 3-ethoxypropanoate).

Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Application In Synthesis of Ethyl 3-ethoxypropanoate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Exploration of key aroma active compounds in strong flavor Baijiu during the distillation by modern instrument detection technology combined with multivariate statistical analysis methods was written by He, Fei;Yang, Shiqi;Zhang, Guihu;Xu, Ling;Li, Hehe;Sun, Jinyuan;Huang, Mingquan;Zheng, Fuping;Sun, Baoguo. And the article was included in Journal of Food Composition and Analysis in 2022.Application of 2198-61-0 The following contents are mentioned in the article:

Liquid-liquid microextraction (LLME) combined with gas chromatog.-mass spectrometry (GC-MS) and headspace-gas chromatog.-ion mobility spectrometry (HS-GC-IMS) were used to detect the variations in volatile compounds during the distillation process of strong flavor raw Baijiu. The 3D fingerprint spectrum clearly showed a variation in volatile compounds from different distillation stages, and most alc.-soluble and low mol. weight compounds showed a downward trend with the extension of distillation time, but water-soluble, high mol. weight and high boiling compounds showed the opposite result. Then, 50 aroma compounds were sniffed and identified by gas chromatog.-olfactometry-mass spectrometry (GC-O-MS) and multivariate statistical anal. including principal component anal. (PCA) and partial least squares discriminant anal. (PLS-DA) confirmed four aroma active markers related to classification. Finally, the receiver operating characteristic (ROC) curve was further used to verify that Et butanoate and Et hexanoate were the most effective difference marker to distinguish the head Baijiu samples and butanoic acid was the most effective difference marker for distinguishing the heart Baijiu samples from the tail Baijiu samples. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application of 2198-61-0).

Isopentyl hexanoate (cas: 2198-61-0) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Application of 2198-61-0

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Chemical composition, antioxidant activity and GC-MS analysis of juice and peel oil of grapefruit varieties cultivated in India was written by Ahmed, Shahnawaz;Rattanpal, H. S.;Gul, Khalid;Dar, Rouf Ahmad;Sharma, Akash. And the article was included in Journal of Integrative Agriculture in 2019.Product Details of 112-14-1 The following contents are mentioned in the article:

Citrus family especially Grapefruit, has attained considerable attention due to the presence of a number of essential components that have cardiovascular and anti-hypertensive properties. The juice and essential oil extracted from eight recently released grapefruit cultivars were used to study physicochem. and antioxidant properties. The total soluble solids (TSS), titratable acidity (TA) and pH of juice samples extracted from various grapefruit varieties differed significantly. The refractive index, sp. gr. and optical rotation values for the oil varied from 1.473 to 1.396, 0.863 to 0.847 and +93 to +86, resp. The percent 2,2-diphenyl-1-picrylhydrazyl radical activity (% DPPH activity) and ferric reducing antioxidant power (FRAP) values for grapefruit juice and peel oil varied from 24.06 to 18.79, 2.91 to 1.44 mmol g^-1 and 84.87 to 74.73, 7.76 to 5.73 mmol g^-1, resp. There were significant differences in physicochem., antioxidant properties and volatile profiles of extracted juice and oil. The oil exhibited higher DPPH and FRAP values than the juice. Among different components identified which accounted for over 99% of the volatile fraction, limonene, myrcene, and benzopyran were major components in all oil samples. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Product Details of 112-14-1).

Octyl acetate (cas: 112-14-1) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Product Details of 112-14-1

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

The potential of spent coffee grounds hydrolysates fermented with Torulaspora delbrueckii and Pichia kluyveri for developing an alcoholic beverage: The yeasts growth and chemical compounds modulation by yeast extracts was written by Liu, Yunjiao;Lu, Yuyun;Liu, Shao Quan. And the article was included in Current Research in Food Science in 2021.Name: Octyl acetate The following contents are mentioned in the article:

This study evaluated the effects of yeast extracts (YE) addition (0% and 0.25%, w/v) on the no-volatile and volatile compounds of spent coffee grounds (SCG) hydrolyzates fermented with single-cultures of two non-Saccharomyces wine yeasts, Torulaspora delbrueckii and Pichia kluyveri. The added YE improved the growth of both T. delbrueckii and P. kluyveri, especially P. kluyveri, resulting in higher ethanol production (1.98% vs 1.47%, volume/volume) by the latter yeast. In addition, the added YE did not impact on most of the alkaloids production regardless of yeast type, while significantly decreasing the contents of chlorogenic, and caffeic acids in SCG hydrolyzates fermented with P. kluyveri. Furthermore, more odor-active compounds such as acetate esters and 2-phenylethyl alc. were produced when YE was added, and P. kluyveri generated significantly higher amounts of esters compared to that of T. delbrueckii. Moreover, YE addition showed a more noticeable effect on the fermentation performance of P. kluyveri relative to that of T. delbrueckii. These findings indicated the potential of SCG hydrolyzates fermented with evaluated non-Saccharomyces yeasts and may expand the applications on utilizing SCG to develop new value-added alc. products. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Name: Octyl acetate).

Octyl acetate (cas: 112-14-1) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Name: Octyl acetate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Saturated red iridium(III) complexes containing a unique four-membered Ir-S-C-N backbone: mild synthesis and application in OLEDs was written by Lu, Guangzhao;Yao, Jingwen;Chen, Zhanxiang;Ma, Dongge;Yang, Chuluo. And the article was included in Journal of Materials Chemistry in 2020.Application of 2253-73-8 The following contents are mentioned in the article:

New Ir(III) cyclometalated complexes (4tfmpiq)₂Ir(tiptha), (4tfmpiq)₂Ir(phdiptha), (4tfmpiq)₂Ir(fphdiptha) and (4tfmpiq)₂Ir(ipdptha) (4tfmpiq = 4-(4-(trifluoromethyl)phenyl)isoquinoline, tiptha = 1,1,3-triisopropylthiourea, phdiptha = 1,1-diisopropyl-3-phenylthiourea, fphdiptha = 3-(4-fluorophenyl)-1,1-diisopropylthiourea, ipdptha = 3-isopropyl-1,1-diphenylthiourea) containing a unique four-membered ring Ir-S-C-N backbone were facilely synthesized under mild conditions. By introducing different substituents such as iso-Pr, Ph, 4-fluorophenyl, diisopropylamine and diphenylamine on the thiourea ancillary ligands, not only the S-C-N ligands can be extensively derived, but also the emission colors (λ_peak = 627-636 nm) and photoluminescence quantum efficiencies (Φ_P = 38.0-42.0%) can be regulated. Employing these complexes as emitters, the organic light emitting diodes (OLEDs) exhibited good performances with a maximum external quantum efficiency (EQE_max) of 13.1% for saturated red emission with CIE coordinates of (0.68, 0.32). These results demonstrate the great potential of the S-C-N ancillary ligands for developing new Ir(III) complexes towards OLED applications. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Application of 2253-73-8).

Isopropylisothiocyanate (cas: 2253-73-8) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Application of 2253-73-8

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Saturated red iridium(III) complexes containing a unique four-membered Ir-S-C-N backbone: mild synthesis and application in OLEDs was written by Lu, Guangzhao;Yao, Jingwen;Chen, Zhanxiang;Ma, Dongge;Yang, Chuluo. And the article was included in Journal of Materials Chemistry in 2020.Product Details of 2253-73-8 The following contents are mentioned in the article:

New Ir(III) cyclometalated complexes (4tfmpiq)₂Ir(tiptha), (4tfmpiq)₂Ir(phdiptha), (4tfmpiq)₂Ir(fphdiptha) and (4tfmpiq)₂Ir(ipdptha) (4tfmpiq = 4-(4-(trifluoromethyl)phenyl)isoquinoline, tiptha = 1,1,3-triisopropylthiourea, phdiptha = 1,1-diisopropyl-3-phenylthiourea, fphdiptha = 3-(4-fluorophenyl)-1,1-diisopropylthiourea, ipdptha = 3-isopropyl-1,1-diphenylthiourea) containing a unique four-membered ring Ir-S-C-N backbone were facilely synthesized under mild conditions. By introducing different substituents such as iso-Pr, Ph, 4-fluorophenyl, diisopropylamine and diphenylamine on the thiourea ancillary ligands, not only the S-C-N ligands can be extensively derived, but also the emission colors (λ_peak = 627-636 nm) and photoluminescence quantum efficiencies (Φ_P = 38.0-42.0%) can be regulated. Employing these complexes as emitters, the organic light emitting diodes (OLEDs) exhibited good performances with a maximum external quantum efficiency (EQE_max) of 13.1% for saturated red emission with CIE coordinates of (0.68, 0.32). These results demonstrate the great potential of the S-C-N ancillary ligands for developing new Ir(III) complexes towards OLED applications. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Product Details of 2253-73-8).

Isopropylisothiocyanate (cas: 2253-73-8) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Product Details of 2253-73-8

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Effect of probiotic Minas Frescal cheese on the volatile compounds profile and metabolic profile assessed by nuclear magnetic resonance spectroscopy and chemometric tools was written by Balthazar, Celso F.;Guimaraes, Jonas T.;Silva, Ramon;Filho, Elenilson G. A.;Brito, Edyr S.;Pimentel, Tatiana C.;Rodrigues, Sueli;Esmerino, Erick A.;Silva, Marcia Cristina;Raices, Renata S. L.;Granato, Daniel;Duarte, Maria Carmela K. H.;Freitas, Monica Q.;Cruz, Adriano G.. And the article was included in Journal of Dairy Science in 2021.Application of 2198-61-0 The following contents are mentioned in the article:

This study aimed to evaluate the effect of Lacticaseibacillus casei 01 as a probiotic culture on the production of volatile organic compounds and metabolic profile of Minas Frescal cheese. Lactose (α-lactose and β-lactose), fatty acids (unsaturated and saturated), citric acid, tryptophan, and benzoic acid were the main compounds Compared with the control cheese, probiotic cheese was characterized by the highest concentration of tryptophan and presented a higher number of volatile acids. The control cheese was characterized by the highest concentration of benzoic acid and fatty acids, resulting in a higher number of volatile alcs. and esters. No differences were observed for α-lactose, β-lactose, and citric acid contents. A clear separation of probiotic and control Minas Frescal cheese was obtained using ¹H NMR spectra, demonstrating that the addition of probiotic culture altered the metabolic profile of Minas Frescal cheese. Overall, the findings suggested that the addition of probiotic culture promoted the proteolysis in the fresh cheeses, decreased the lipolysis, and altered the volatile compounds Furthermore, NMR spectroscopy coupled to chemometrics tools could be used to differentiate probiotic and conventional cheeses. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application of 2198-61-0).

Isopentyl hexanoate (cas: 2198-61-0) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Application of 2198-61-0

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Assessment of chemical constitution and aroma properties of kiwi wines obtained from pure and mixed fermentation with Wickerhamomyces anomalus and Saccharomyces cerevisiae was written by Sun, Nan;Gao, Zhiyi;Li, Shiqi;Chen, Xiaowen;Guo, Jing. And the article was included in Journal of the Science of Food and Agriculture in 2022.Quality Control of Isopentyl hexanoate The following contents are mentioned in the article:

To improve the aroma of kiwi wine through the utilization of Wickerhamomyces anomalus, kiwi juice was fermented using a selected W. anomalus strain in pure culture and mixed fermentations with Saccharomyces cerevisiae, which was inoculated simultaneously and sequentially. The physicochem. indexes, volatile compounds and aroma properties of the kiwi wines were assessed. The study suggested that the ethanol, color indexes and organic acids of the wines were closely related to the method of inoculation. Compared with the pure S. cerevisiae fermentation, the mixed fermentations produced more varieties and concentrations of volatiles. The sequential fermentations increased the concentrations of esters and terpenes, improving the flower and sweet fruit notes of the wines. The simultaneous inoculation enhanced the contents of esters and aldehydes, intensifying the flower, sweet and sour fruit of the wines. Partial least-squares regression anal. showed that esters and terpenes contributed greatly to the flower and sweet fruit aroma, whereas aldehydes were the major contributors to the sour note. Based on our results, the mixed fermentations not only enriched the types and concentrations of volatiles, but also had better sensory properties. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Quality Control of Isopentyl hexanoate).

Isopentyl hexanoate (cas: 2198-61-0) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Quality Control of Isopentyl hexanoate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics