Month: September 2022

Weeks, John;Li, Albert P.;Doshi, Utkarsh;Johanning, Karla;Guiney, Patrick D. published 《In vitro evaluation of the metabolic stability of nine fragrance chemicals in trout and human hepatocytes》. The research results were published in《Journal of Applied Toxicology》 in 2020.Formula: C15H28O2 The article conveys some information:

In vitro metabolic stability of nine fragrance chems.: p-tolyl acetate, cashmeran, ethylene brassylate, celestolide, galaxolide, traseolide, ambretone, tonalide and pentadecanolide, was evaluated in trout and human hepatocytes. The compounds were incubated with trout hepatocytes at 12°C and human hepatocytes at 37°C. Quantification of compound disappearance with time was performed using gas chromatog./mass spectrometry. in vivo hepatic intrinsic clearance values were calculated from the in vitro data. Significant metabolism was observed with trout hepatocytes for five of the nine fragrance chems., while all nine were metabolized significantly with human hepatocytes. Previously published models were used to examine expected bioaccumulation and persistence in whole organisms. Calculated half-lives due to metabolism of the nine chems. are significantly shorter for humans than trout: <1 h and <1 day, resp. For all chems. with demonstrated hepatic metabolism, the models indicate a lack of accumulation. For those where metabolism was demonstrated in trout, calculated bioconcentration factors would not be classified as bioaccumulative under prevailing regulatory systems.Oxacyclohexadecan-2-one (cas: 106-02-5) were involved in the experimental procedure.

Oxacyclohexadecan-2-one(cas:106-02-5) is a natural product found in Lonicera japonica and Angelica archangelica.Formula: C15H28O2 It is a macrocyclic lactone that can be used as a flavoring agent and fragrance ingredient due to its musk flavor/odor.

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

Boehm, Philip;Roediger, Sven;Bismuto, Alessandro;Morandi, Bill published 《Palladium-Catalyzed Chlorocarbonylation of Aryl (Pseudo)Halides Through In Situ Generation of Carbon Monoxide》 in 2020. The article was appeared in 《Angewandte Chemie, International Edition》. They have made some progress in their research.Category: esters-buliding-blocks The article mentions the following:

An efficient palladium-catalyzed chlorocarbonylation of aryl (pseudo)halides that gives access to a wide range of carboxylic acid derivatives has been developed. The use of butyryl chloride as a combined CO and Cl source eludes the need for toxic, gaseous carbon monoxide, thus facilitating the synthesis of high-value products from readily available aryl (pseudo)halides. The combination of palladium(0), Xantphos, and an amine base is essential to promote this broadly applicable catalytic reaction. Overall, this reaction provides access to a great variety of carbonyl-containing products through in situ transformation of the generated aroyl chloride. Combined exptl. and computational studies support a reaction mechanism involving in situ generation of CO. And Methyl 3-methylbenzoate (cas: 99-36-5) was used in the research process.

Methyl 3-methylbenzoate (cas: 99-36-5) is a common ester. Esters are widespread in nature and are widely used in industry. Several billion kilograms of polyesters are produced industrially annually, important products being polyethylene terephthalate, acrylate esters, and cellulose acetate.Category: esters-buliding-blocks

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

Wu, Luyi;Gu, Muen;Zhu, Yi;Liu, Huirong;Qin, Wenzheng;Huang, Yan;Dou, Chuanzi;Yuan, Lingsong;Lu, Ying;Zhou, Cili;Li, Jing published 《Urine metabonomic research of herbs-partition moxibustion with matching mu points in UC rats based on UPLC-Q/TOF MS》. The research results were published in《Shijie Zhongyiyao》 in 2016.Category: esters-buliding-blocks The article conveys some information:

To explore the mechanism of herbs-partition moxibustion with the matching mu points in treating UC rats based on metabonomic with UPLC-Q/TOF MS. Methods: Sprague-Dawley rats of 27 cases were randomly divided into normal group, model group, herbs-partition moxibustion with the matching mu points group. The UC rat model was established by drinking DSS aqueous solution In herbs-partition moxibustion with the matching mu points group, each point moxibustion with 2 moxa cones, once per day, and lasting for 14 days. After moxibustion treatment, all groups urine was analyzed with UPLC-Q/TOF MS. The acquired data were analyzed using principal component anal. (PCA) and partial least squares discriminant anal. (PLS-DA). The potential biomarkers and metabolic pathways were analyzed by Metlin (http://metlin.scripps. edu/), KEGG (http: //www.kegg.jp), HMDB (http: //www.hmdb.ca), MetaboAnalyst 3.0 (http: //www.metaboanalyst.ca). Results: Under both pos. ion model and neg. ion model, the separation trends of 3 groups urine were good. Herbs-partition moxibustion with the matching mu points effectively reduced in 6 different metabolites expression, such as L-cysteine, atraric acid, tocopheronic acid, di-Bu malate, L-tyrosine, L-pipecolic acid, which increased in model group. All 6 different metabolites above were mainly related to amino acid metabolic pathways, such as phenylalanine, tyrosine and tryptophan biosynthesis, cysteine and methionine metabolism, tyrosine metabolism, and so on. Conclusion: The mechanism of herbs-partition moxibustion with the matching mu points in treating UC may mainly relate to amino acid metabolism To complete the study, the researchers used Methyl 2,4-dihydroxy-3,6-dimethylbenzoate (cas: 4707-47-5) .

Methyl 2,4-dihydroxy-3,6-dimethylbenzoate(4707-47-5) is used in biological study as role of androgens in inducing distinct response of epithelial-mesenchymal transition factors in human prostate cancer cells.Category: esters-buliding-blocks

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

Narobe, Rok;Murugesan, Kathiravan;Haag, Christoph;Schirmer, Tobias Emanuel;Koenig, Burkhard published 《C(sp³)-H Ritter amination by excitation of in-situ generated iodine(III)-BF₃ complexes》. The research results were published in《Chemical Communications (Cambridge, United Kingdom)》 in 2022.Safety of Methyl 3-methylbenzoate The article conveys some information:

Visible light excitation of iodine(III)-BF₃ complex enables the formation of carbocations from C(sp³)-H bonds. The complexes were generated catalytically from iodoarene, carboxylate ligand, the oxidizing agent Selectfluor and the Lewis acid BF₃. This modular catalytic system allowed the formation of synthetically valuable amine derivatives without a metal- or photocatalyst.Methyl 3-methylbenzoate (cas: 99-36-5) were involved in the experimental procedure.

Methyl 3-methylbenzoate (cas: 99-36-5) is a common ester. Esters are widespread in nature and are widely used in industry. Several billion kilograms of polyesters are produced industrially annually, important products being polyethylene terephthalate, acrylate esters, and cellulose acetate.Safety of Methyl 3-methylbenzoate

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

Palinko, Istvan;Szabo, Pal Tamas;Torok, Bela;Kele, Zoltan;Kapocsi, Iren published 《Fragmentation of cyclobutane derivatives upon electron impact: transformation pathways elucidated by mass spectrometric methods and semiempirical quantum chemical calculations》 in 1998. The article was appeared in 《Rapid Communications in Mass Spectrometry》. They have made some progress in their research.Related Products of 3779-29-1 The article mentions the following:

The fragmentation behavior of cyclobutane derivatives (carboxylic acids, esters, cyclobutanediols, silyl ethers of the hydroxy compounds) was first studied by the GC/MS method under electron-impact (EI) ionization. Then, in order to establish the sequence of transformations, MS/MS, and in situ deuteration as well as accurate mass measurements, were performed. Anal. of these measurements revealed characteristic transformation pathways: (1) the substituents were easily cleaved; (2) in most cases the cyclobutane ring was opened with the rupture of C-C bonds opposite to each other; (3) upon ring opening, the most substituted ring C-C bond was cleaved 1st and preferentially; and (4) primary fragmentation was followed by secondary reactions including further cleavage of the ions as well as rearrangements. Sym. ring scission was observed for cyclobutanediols and their silyl ethers, providing only 1 primary fragment with m/z half that of the mol. weight This type of fragmentation was consistent with semiempirical AM1 calculations And Diethyl cyclobutane-1,1-dicarboxylate (cas: 3779-29-1) was used in the research process.

Diethyl cyclobutane-1,1-dicarboxylate (cas:3779-29-1
) is a solid catalyst that can be used in the synthesis of alkylating agents. It is used in the manufacture of cyclopropyl ketones and has been shown to exhibit anticancer properties.

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

Cincotta, Fabrizio;Verzera, Antonella;Prestia, Ottavia;Tripodi, Gianluca;Lechhab, Wafae;Sparacio, Antonio;Condurso, Concetta published 《Influence of leaf removal on grape, wine and aroma compounds of Vitis vinifera L. cv. Merlot under Mediterranean climate》. The research results were published in《European Food Research and Technology》 in 2022.Recommanded Product: 124-06-1 The article conveys some information:

Merlot is one of the most cultivated cultivars in the world since it easily adapts to different climatic conditions. Leaf removal (LR) is commonly used for red berry varieties but in cold wine-growing areas and nothing has been reported on the effects of LR on Merlot cultivated under Mediterranean climate. The aim of the research is to evaluate the influence of this technique on grape and wine quality as well as wine aroma potential of Merlot cultivated in Sicily. Vines were subjected to LR for two consecutive years, and productivity and chem. parameters were monitored in grapes, whereas chem. composition and volatile aroma compounds, analyzed by gas chromatog. mass spectrometry, were monitored in wines. LR pos. influenced the plant yield, increased the sugar content and decreased the acidity in grapes at harvest. The wines of the defoliated treatment showed a higher content of total polyphenols and anthocyanins, higher color intensity, and lower color hue. Merlot wines obtained under Mediterranean climate were characterized by a high amount of esters and varietal aromas and the content of most of volatiles were even increased by the LR with pos. effects on the aroma potential of Merlot wines. The vintage affected almost all the studied parameters with the warmer and dryer vintage enhancing the LR effects on grapes and wines. This is of great interest in the light of the climate changes towards the global warming and the increasing aridity of the Mediterranean area.Ethyl tetradecanoate (cas: 124-06-1) were involved in the experimental procedure.

Ethyl tetradecanoate(cas: 124-06-1) is a natural product found in Psidium guajava, Litchi chinensis, and other organisms.Recommanded Product: 124-06-1Ethyl myristate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol.

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

Ye, Feng-mei;Xie, Yang-guo;Zhu, Yan;Ren, Jie;Wang, Xing;Yan, Shi-kai;Jin, Hui-zi published 《Chemical constituents of branches and leaves of Illicium wardii A. C. Smith》 in 2015. The article was appeared in 《Tianran Chanwu Yanjiu Yu Kaifa》. They have made some progress in their research.Related Products of 4707-47-5 The article mentions the following:

The aim is to investigate chem. constituents of the branches and leaves of Illicium wardii A. C. Smith. Chem. constituents were isolated by using column chromatog. from 95% ethanol extracts of the branches and leaves of I. wardii. Their structures were elucidated by NMR, IR and MS techniques. Fifteen compounds were obtained and identified as β-sitosterol(1), hexacosane(2), dunnianol(3), tetratriacontanol(4), isorhamnetin-3-O-β-D-rutinoside(5), acernikol(6), subamone(7), methyl-β-orsellinate(8), hinokinin(9), magnolol(10), protocatechuic acid(11), isodunnianol(12), vitrifol A(13), (+)-dihydrodehydrodiconiferyl alc.(14) and (-)-massoniresinol(15). Compounds 2-15 were obtained from this plant firstly, and compound 7 and 15 were found from illiciaceae family firstly. And Methyl 2,4-dihydroxy-3,6-dimethylbenzoate (cas: 4707-47-5) was used in the research process.

Methyl 2,4-dihydroxy-3,6-dimethylbenzoate(4707-47-5) is used in biological study as role of androgens in inducing distinct response of epithelial-mesenchymal transition factors in human prostate cancer cells.Related Products of 4707-47-5

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

Computed Properties of C10H16O4《The preparation of ethyl 1,1-cyclobutanedicarboxylate》 was published in 1953. The authors were Raik, S. E.;Kazanskii, B. A., and the article was included in《Vestnik Moskovskogo Universiteta》. The author mentioned the following in the article:

During the condensation of CHNa(CO₂Et)₂ (I) with Br(CH₂)₃Cl a reversible side reaction between I and Cl(CH₂)₃CNa(CO₂Et)₂ (II) is known to take place. II was prevented from separating out and the yield of di-Et 1,1-cyclobutanedicarboxylate was increased to 60% (from 35 to 40%, cf. C.A. 37, 4705.6) by employing a mixture of C₆H₆ and EtOH as solvent. I is only slightly soluble in cold C₆H₆ but its solubility increases with higher temperature, and particularly in the presence of CH₂(CO₂Et)₂, thus controlling the rate of reaction. Cf. Sidgwick and Brewer, C.A. 20, 740. PrOH and iso-PrOH were unsuccessful in replacing EtOH. To complete the study, the researchers used Diethyl cyclobutane-1,1-dicarboxylate (cas: 3779-29-1) .

Diethyl 1,1-cyclobutanedicarboxylate(cas:3779-29-1 Computed Properties of C10H16O4) reacts with silicon to form diethyl esters and magnesium to form magnesium salts. The reaction time for this compound is short, which may be due to its ability to undergo debromination.

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

Abood, Amira;Al-Fahad, Ahmed;Scott, Alan;Hosny, Alaa El-Dein M. S.;Hashem, Amal M.;Fattah, Azza M. A.;Race, Paul R.;Simpson, Thomas J.;Cox, Russell J. published 《Kinetic characterisation of the FAD dependent monooxygenase TropB and investigation of its biotransformation potential》 in 2015. The article was appeared in 《RSC Advances》. They have made some progress in their research.Computed Properties of C10H12O4 The article mentions the following:

Achieving regio-specific hydroxylation of aromatic compounds remains a major challenge in synthetic chem. By contrast, this transformation is readily accomplished in nature through the action of FAD-dependent monooxygenase enzymes. Here, the authors report the kinetic characterization of one such enzyme, TropB, from the stipitatic acid biosynthetic pathway. Analogs of the TropB natural substrate, 3-methyl-orcinaldehyde, were synthesized and used to examine the substrate selectivity of this enzyme. TropB displays broad substrate tolerance, for instance accepting single-ring aromatic substrates containing a range of C-1 substituents with varying electronic and steric properties. These include nitro, nitrosyl, alkyl, and aryl keto groups. Bicyclic substrates, however, were rejected by TropB. Addnl., C-5 substituents on single-ring aromatic substrates were not tolerated whereas the presence of a 6-Me group is important for substrate binding. Docking studies were employed to study and understand the broad substrate selectivity of TropB and identifies the key structural elements of its substrates. The authors′ work showed that TropB is an attractive target for biocatalyst engineering and industrial aromatic hydroxylation. To complete the study, the researchers used Methyl 2,4-dihydroxy-3,6-dimethylbenzoate (cas: 4707-47-5) .

Methyl 2,4-dihydroxy-3,6-dimethylbenzoate(4707-47-5) is used in biological study as role of androgens in inducing distinct response of epithelial-mesenchymal transition factors in human prostate cancer cells.Computed Properties of C10H12O4

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

Reference of Methyl oleate《Cassia auriculata Linn. extracts induce apoptosis and cell cycle arrest of A549 lung cancer cell lines: An in vitro approach》 was published in 2022. The authors were Rajagopal, Anitha;Rajakannu, Subashini, and the article was included in《South African Journal of Botany》. The author mentioned the following in the article:

Cassia auriculata is an ethnobotanically important traditional medicinal plant of tropical Asia and recently, phytochems. and their derivatives have gained scientific attention for their use as agents in cancer treatment and prevention. The aerial parts of Cassia auriculata plant were subjected to successive cold maceration to yield four fractions viz., n-hexane, dichloromethane, Et acetate, and ethanol extract The extracts were fractionated by GC-MS (Gas Chromatog.-Mass Spectrometry) and HPLC (High-Performance Liquid Chromatog.) anal. for their phytochem. content. The chromatog. techniques revealed the presence of mainly the flavonoid compounds like flavone, chrysin, and quercetin. The anti-proliferative properties of ethanolic extract of C. auriculata on A549 human lung cancer cells have been reported. The cancer cell survival rate (MTT 3- [4, 5- dimethythiazol-2-yl] 2, 5-diphenyl tetrazolium bromide) was found to be reduced with lung cancer cells (IC₅₀ 26.24 mug/mL) when treated with C. auriculata ethanol extract (CAEE) when compared to the non-cancerous cells L132. The toxicity of the extract on L132 cells was low (IC₅₀ 55.78 mug/mL). The mode of cell death induced by CAEE on A549 cells was examined by various fluorescent staining techniques and characteristic nuclear and morphol. changes for apoptosis were evaluated. The expression of caspase 9 activity was documented, which might have triggered cell death through apoptosis by the activation of caspase 9 in the ethanolic fraction treated A549 cells. Cell cycle anal. of treated A549 cells revealed a promising S phase cell cycle arrest. The flavonoid compounds identified in the present study might be responsible for the remarkable anticancer and other activities of the plant. From these findings, the plant C. auriculata can be further exploited to develop promising candidate mols., particularly for lung cancer chemotherapy. And Methyl oleate (cas: 112-62-9) was used in the research process.

Methyl oleate(cas: 112-62-9) is an intermediate for detergents, emulsifiers, wetting agents, stabilizers, textile treatments, plasticizers for duplicating inks, rubbers, waxes etc.Reference of Methyl oleate It is also used in biochemical research as a chromatographic reference standard.

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