Tag: 100-200

Machine learning-based prediction of toxicity of organic compounds towards fathead minnow was written by Chen, Xingmei;Dang, Limin;Yang, Hai;Huang, Xianwei;Yu, Xinliang. And the article was included in RSC Advances in 2020.Product Details of 763-69-9 The following contents are mentioned in the article:

Predicting the acute toxicity of a large dataset of diverse chems. against fathead minnows (Pimephales promelas) is challenging. In this paper, 963 organic compounds with acute toxicity towards fathead minnows were split into a training set (482 compounds) and a test set (481 compounds) with an approx. ratio of 1 : 1. Only six mol. descriptors were used to establish the quant. structure-activity/toxicity relationship (QSAR/QSTR) model for 96 h pLC₅₀ through a support vector machine (SVM) along with genetic algorithm. The optimal SVM model (R² = 0.756) was verified using both internal (leave-one-out cross-validation) and external validations. The validation results (q_int² = 0.699 and q_ext² = 0.744) were satisfactory in predicting acute toxicity in fathead minnows compared with other models reported in the literature, although our SVM model has only six mol. descriptors and a large data set for the test set consisting of 481 compounds This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Product Details of 763-69-9).

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. Polyesters are important plastics, with monomers linked by ester moieties. 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.Product Details of 763-69-9

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

Identification of Compounds Contributing to Trigeminal Pungency of Baijiu by Sensory Evaluation, Quantitative Measurements, Correlation Analysis, and Sensory Verification Testing was written by He, Yingxia;Tang, Ke;Yu, Xiaowei;Chen, Shuang;Xu, Yan. And the article was included in Journal of Agricultural and Food Chemistry in 2022.Application In Synthesis of Isopentyl hexanoate The following contents are mentioned in the article:

Pungency is one of the most important mouthfeel characteristics that is primarily related to the sensory quality of distilled spirits. However, the chem. basis of pungency is still unclear. A set of Baijiu samples with different levels of pungency was characterized by sensory anal. and volatile compound analyses. Several esters, aldehydes, and acids significantly correlated with pungency. Et hexanoate, Et acetate, 3-methylbutyl hexanoate, acetaldehyde, acetal, and 3-methylbutanal were confirmed to be the strongest contributors to the pungency of Baijiu by the two-alternative forced-choice test. Sensory recombination testing further revealed that the contribution of esters to pungency was much higher than that of the aldehydes, and acid compounds at low concentrations suppress the pungency perception. In this study, the importance of esters in the pungency of distilled spirits is first reported. The results provide an instructive basis for further research into optimizing the quality of products. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application In Synthesis of Isopentyl hexanoate).

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. 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 In Synthesis of Isopentyl hexanoate

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

Biochemical characterization of apple slices dried using low temperature and stored in modified atmosphere packaging was written by Cozzolino, Rosaria;Palumbo, Michela;Cefola, Maria;Capotorto, Imperatrice;Linsalata, Vito;Forte, Giovanna;Petriccione, Milena;De Giulio, Beatrice;Pace, Bernardo. And the article was included in Journal of Food Composition and Analysis in 2022.Synthetic Route of C8H16O2 The following contents are mentioned in the article:

Apple slices (Pinova cv) dried at mild temperature (40°C), compared to 65°C dried slices, are enriched (up to about 50%) in polyphenols (e.g., catechin, epicatechin, quercetin 3-glucoside, quercetin derivatives). Chem. (dipping solutions) and phys. (packaging) treatments are key in controlling the enzymic browning of dried apple slices and maintain their nutritional content. In the present study we investigated the effects of dipping and packaging on the physicochem. properties of dried apple slices. Specifically, apple slices dried at 40°C were comparatively dipped in 1% calcium citrate (CC) or 1% citric acid (CA) and stored in active modified atm. (a-MA) or in passive (p-MA) for 100 days. A mild drying approach combined with dipping in CC and a-MA preservation, produced high quality dried apple slices, both in terms of sensory characteristics and color retention. Remarkably, upon this treatment, fruits exhibited an enhanced volatile profile that correlated with fresh and fruity apple notes. This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Synthetic Route of C8H16O2).

Methyl heptanoate (cas: 106-73-0) 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. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Synthetic Route of C8H16O2

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

Comparative investigation on aroma profiles of five different mint (Mentha) species using a combined sensory, spectroscopic and chemometric study was written by Zhang, Jiguang;Li, Man;Zhang, Hongfei;Pang, Xueli. And the article was included in Food Chemistry in 2022.Formula: C10H20O2 The following contents are mentioned in the article:

Mint is a widely used aromatic plant, and the aroma varies among different species. The aroma of five mint species, Mentha citrata L. (MC), Mentha piperita L. (MPI), Mentha spicata L. (MSP), Mentha persicaria L. (MPE), and Mentha suaveolens L. (MSU), were comparatively studied on the sensorial and mol. level. Quant. descriptive anal. revealed that MC presented a pronounced lemon-like note, MSU is dominated by citrus and floral aromas, MPI has a prominent minty flavor, MSP and MPE have a similar scent, both of which are flavored with a spearmint-like note. Forty-one odorants with odor activity values (OAVs) ≥1 were characterized. Principal component anal. and orthogonal partial least squares discrimination anal. based on OAVs indicated that α-citral, menthofuran, isomenthone, menthol, carvone, and linalool were potential odor-active markers for five mint species discrimination. This study herein will provide guidance for mint resources utilization and also aid mint breeding with better flavor. 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 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. 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.Formula: C10H20O2

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

Discovery of a Potent and Selective Inhibitor of Cyclin-Dependent Kinase 4/6 was written by Toogood, Peter L.;Harvey, Patricia J.;Repine, Joseph T.;Sheehan, Derek J.;VanderWel, Scott N.;Zhou, Hairong;Keller, Paul R.;McNamara, Dennis J.;Sherry, Debra;Zhu, Tong;Brodfuehrer, Joanne;Choi, Chung;Barvian, Mark R.;Fry, David W.. And the article was included in Journal of Medicinal Chemistry in 2005.Recommanded Product: 763-69-9 The following contents are mentioned in the article:

A pharmacol. approach to inhibition of cyclin-dependent kinases 4 and 6 (Cdk4/6) using highly selective small mol. inhibitors has the potential to provide novel cancer therapies for clin. use. Achieving high levels of selectivity for Cdk4/6, vs. other ATP-dependent kinases, presents a significant challenge. The pyrido[2,3-d]pyrimidin-7-one template provides an effective platform for the inhibition of a broad cross-section of kinases, including Cdks. It is now demonstrated that the modification of pyrido[2,3-d]pyrimidin-7-ones to include a 2-aminopyridine side chain at the C2-position provides inhibitors with exquisite selectivity for Cdk4/6 in vitro. This selectivity profile is recapitulated in cells where the most selective inhibitors create a G₁ block at concentrations up to 100-fold the IC₅₀ for cell proliferation. On the basis of its selectivity profile and pharmacokinetic profile, compound I (PD 0332991) was identified as a drug candidate for the treatment of cancer. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Recommanded Product: 763-69-9).

Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. 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. Recommanded Product: 763-69-9

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

Effects of processing on the chemical, physicochemical, enzymatic, and volatile metabolic composition of pitaya (Hylocereus polyrhizus (F.A.C. Weber) Britton & Rose) was written by Santos, Glauber Batista Moreira;Dionisio, Ana Paula;Magalhaes, Hilton Cesar Rodrigues;Pinto de Abreu, Fernando Antonio;Lira, Sandra Machado;Viana de Lima, Ana Carolina;Silvestre da Silva, Gisele;Guedes, Jhonyson Arruda Carvalho;Araujo, Idila Maria da Silva;Artur, Adriana Guirado;Pontes, Dorasilvia Ferreira;Zocolo, Guilherme Juliao. And the article was included in Food Research International in 2020.Formula: C8H16O2 The following contents are mentioned in the article:

The effects of processing on the chem., physicochem., enzymic, and volatile metabolic composition of pitaya pulp were assessed for the first time. To this end, the following treatments to obtain pitaya pulp were evaluated: Treatment A (TA, pulp processing without ascorbic acid), Treatment B (TB, whole fruit processing with ascorbic acid), and Control (whole fruit processing without ascorbic acid). The treatment employed in TB resulted in low polyphenol oxidase and peroxidase activity, and no significant chem. or physicochem. alterations in most parameters evaluated. In addition, TB presents high yields and fiber content compared to the TA or Control. For metabolic anal., Gas Chromatog.-Mass Spectrometry (GC-MS) was effective for the simultaneous determination of 80 volatile metabolites in pitaya. Chemometric analyses was used to efficiently distinguish the volatile compounds of each treatment, and demonstrated that TB presents an interesting volatile profile due the conservation or agregation of compounds This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Formula: C8H16O2).

Methyl heptanoate (cas: 106-73-0) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Formula: C8H16O2

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

Volatile compounds released by acid hydrolysis in jackfruit (Artocarpus heterophyllus Lam.). A comparative study by using SDE and HS-SPME techniques was written by Barros-Castillo, Julio Cesar;Calderon-Santoyo, Montserrat;Garcia-Magana, Maria de Lourdes;Calderon-Chiu, Carolina;Ragazzo-Sanchez, Juan Arturo. And the article was included in Journal of Food Composition and Analysis in 2022.Application In Synthesis of Isopentyl hexanoate The following contents are mentioned in the article:

The volatile compounds of jackfruit (Artocarpus heterophyllus Lam.) released using acid hydrolysis were comprehensively investigated by using simultaneous distillation-extraction (SDE) and headspace-solid phase microextraction (HS-SPME); both coupled to gas chromatog.-mass spectrometry (GC-MS). Hydrolyzes were carried out at pH 3 to promote the release of aglycons and pH 7 to inhibit enzymic reactions. Volatile profiles were analyzed by extraction technique. Besides, the aroma potential (AP) of jackfruit was determined Sixty-nine volatile compounds were identified. Limonene, pentyl 3-methylbutanoate, 1-butanol, Bu 3-methylbutanoate, butanal, and β-cyclocitral were the prominent compounds The AP of jackfruit was 3.1 and 3.8 mg/kg by utilizing SDE and HS-SPME resp. The AP of jackfruit released by acid hydrolysis suggests its use as raw material for foodstuffs prepared under thermal and acid conditions at low pH values, promoting the release of aroma precursors and enhancing the flavor of the final product. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application In Synthesis of Isopentyl hexanoate).

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. 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 In Synthesis of Isopentyl hexanoate

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

Impact of Soy-Cow’s mixed milk enzyme modified cheese on bread aroma was written by Ali, Barkat;Khan, Kiran Yasmin;Majeed, Hamid;Jin, Yamei;Xu, Dan;Rao, Zhiming;Xu, Xueming. And the article was included in LWT–Food Science and Technology in 2022.Electric Literature of C11H22O2 The following contents are mentioned in the article:

The effect of spray-dried Soy-Cow’s mixed milk enzyme modified (SC-EM) cheese on wheat dough properties and bread aroma was evaluated at either 0.1, 0.5, 1.0, 1.5 or 2.0% (weight/weight). Significant accumulation of amino acids and peptides of dough were noted as SC-EM cheese levels increased. After baking a total of 118 volatile compounds (VCs) were identified in breads having aldehydes, alcs., esters and acids in major proportions. Higher contents of Maillard product 3-hydroxy-2-butanone, 2-methyl-1-propanol, phenylethyl alc., undecane, L-limonene, 2-pentyl furan and lipid oxidation compounds hexanoic acid Et ester, octanoic acid Et ester, decanoic acid Et ester, butanoic acid, hexanoic acid and octanoic acid were observed Isoamyl alc., lactic acid Et ester, Et sorbate and sorbic acid were the newly identified VCs. These results revealed that SC-EM cheese could be used as improver in dough and contribution to bread aroma. Thus, SC-EM cheese has been proposed to be included in fortified bakery products. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Electric Literature of C11H22O2).

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. 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.Electric Literature of C11H22O2

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

Tideglusib and Its Analogues As Inhibitors of Staphylococcus aureus SrtA was written by Yang, Teng;Zhang, Tao;Guan, Xiang-Na;Dong, Ze;Lan, Lefu;Yang, Song;Yang, Cai-Guang. And the article was included in Journal of Medicinal Chemistry in 2020.SDS of cas: 2253-73-8 The following contents are mentioned in the article:

Sortase A (SrtA) anchors surface proteins to the cell wall envelope, and it has attracted increasing interesting as a potential antivirulence target. Several small-mol. inhibitors for SrtA have been developed, but target validation remains largely underexplored. Herein, we report a new class of SrtA inhibitors that supports antivirulence therapy through small-mol. targeting of SrtA. Tideglusib (TD), a drug candidate for myotonic dystrophy, was outstanding in high-throughput screening. A concise synthetic route quickly provided TD analogs, and the structure-activity relationships for SrtA inhibition have been established from those analogs. Several compounds largely retained the in vitro potency and exhibited a better solubility than TD. Addnl., TD attenuated virulence-related phenotypes in vitro and protected mice against lethal S. aureus USA300 bacteremia. Our study indicates that TD and its analogs could be new candidates as SrtA inhibitors with potential in the development of new antivirulence agents. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8SDS of cas: 2253-73-8).

Isopropylisothiocyanate (cas: 2253-73-8) 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. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.SDS of cas: 2253-73-8

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

Tideglusib and Its Analogues As Inhibitors of Staphylococcus aureus SrtA was written by Yang, Teng;Zhang, Tao;Guan, Xiang-Na;Dong, Ze;Lan, Lefu;Yang, Song;Yang, Cai-Guang. And the article was included in Journal of Medicinal Chemistry in 2020.Product Details of 2253-73-8 The following contents are mentioned in the article:

Sortase A (SrtA) anchors surface proteins to the cell wall envelope, and it has attracted increasing interesting as a potential antivirulence target. Several small-mol. inhibitors for SrtA have been developed, but target validation remains largely underexplored. Herein, we report a new class of SrtA inhibitors that supports antivirulence therapy through small-mol. targeting of SrtA. Tideglusib (TD), a drug candidate for myotonic dystrophy, was outstanding in high-throughput screening. A concise synthetic route quickly provided TD analogs, and the structure-activity relationships for SrtA inhibition have been established from those analogs. Several compounds largely retained the in vitro potency and exhibited a better solubility than TD. Addnl., TD attenuated virulence-related phenotypes in vitro and protected mice against lethal S. aureus USA300 bacteremia. Our study indicates that TD and its analogs could be new candidates as SrtA inhibitors with potential in the development of new antivirulence agents. 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. 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.Product Details of 2253-73-8

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