Month: September 2022

Voitekhovich, Sergei V.;Lyakhov, Alexander S.;Ivashkevich, Ludmila S.;Schmorl, Sara;Kersting, Berthold;Ivashkevich, Oleg A. published 《The First Characterized Coordination Compounds of Macrocyclic Ligands Including Incorporated Tetrazole Rings》 in 2017. The article was appeared in 《Crystal Growth & Design》. They have made some progress in their research.Recommanded Product: 2,5-Dimethyl-2,5-hexanediol The article mentions the following:

The macrocyclic binuclear tetrazole, 2,2,5,5-tetramethyl-12-oxa-1,6,7,8,16,17,18,19-octaazatricyclo[13.2.1.16,9]nonadeca-7,9(19),15(18),16-tetraene (L), reacts with copper(II) chloride or copper(II) tetrafluoroborate hexahydrate to give [Cu₃Cl₆L₂] (1) or [CuL₂(H₂O)₂](BF₄)₂(H₂O) (2), resp. According to single crystal x-ray anal., both complexes are coordination polymers. In the crystal structure of complex 1, there are neutral linear bibridged trinuclear units Cu₃Cl₆, in which the Cu atoms are linked together by double Cl bridges. Neighboring Cu₃Cl₆ units are bonded to each other by two bridging macrocyclic ligands L due to coordination bonds Cu-N between terminal Cu atoms of Cu₃Cl₆ units and the tetrazole ring N atoms of ligands L to form polymeric chains. In complex 2, the Cu atom is bonded to three ligands L via the tetrazole ring N atoms, and to two H₂O mols., with formation of a square-pyramidal coordination of the metal. In this complex, one of two independent ligands L shows monodentate coordination, whereas another ligand plays the role of a bridge between two neighboring Cu atoms being responsible for formation of polymeric cationic chains [CuL₂(H₂O)₂]_n²ⁿ⁺. A complex system of H bonds connects the chains and the anions BF₄^– into a three-dimensional network. The temperature-dependent magnetic susceptibility measurements of complex 1 revealed that the Cu(II) ions were ferromagnetically coupled showing a coupling constant J of 50 cm^-1. To complete the study, the researchers used 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) on heteropoly acid catalyzed dehydration yields cyclic ethers via stereospecific intramolecular SN2 mechanism. It reacts with nitriles in concentrated sulfuric acid to yield Δ1-pyrrolines.Recommanded Product: 2,5-Dimethyl-2,5-hexanediol

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Yang, Hua;Jing, Mao-xiang;Li, Hong-ping;Yuan, Wei-yong;Deng, Bin;Liu, Quan-yao;Ju, Bo-wei;Zhang, Xiao-yu;Hussain, Shahid;Shen, Xiang-qian;Yan, Xiao-hong published 《Environment-friendly polymer solid electrolyte membrane via a rapid surface-initiating polymeration strategy》. The research results were published in《Chemical Engineering Journal (Amsterdam, Netherlands)》 in 2021.Name: 2,2-Methylenebis(6-tert-butyl-p-cresol) The article conveys some information:

High ionic conductivity, strong stability to lithium metal, convenient preparation and good adaptability to cathodes are the important prerequisites for the practical application of solid-state electrolytes (SE). In this work, an environment-friendly poly(1,3-dioxolane) (PDOL) solid electrolyte membrane was for the first-time prepared by a rapid surface-initiating 1,3-dioxolane (DOL) polymeration process under the interaction of substrate and initiator. The -SiO3, -CaO5 and -NaO3 groups on the surface of glass substrate can react with the oxygen atoms on the DOL ring, initiate the rings opening and polymerizing to be long chains under the action of LiPF6, which provides an efficient and environment-friendly preparation method for PDOL membrane without any organic solvent release, and the monomer conversion rate of the DOL reaches 97.6%. This highly polymerized PDOL electrolyte is friendly to the lithium metal environment and shows strong stability, the Li/SE/Li cell can run stably for nearly 4000 h at a c.d. of 0.3 mA/cm2. High electrochem. stability window up to 5.0 V enables PDOL electrolyte friendly adapt to various cathode environments including sulfur (S) and LiFePO4, and LiCoO2 and Li(Ni0.6Co0.2Mn0.2)O2 (NCM622). The assembled NCM622/SE/Li solid-state soft-pack battery can be cycled for 300 cycles at 0.5 C with the capacity retention of 85%. This PDOL electrolyte membrane shows a high promising com. application prospect due to its friendly and high-efficiency polymerization process and strong adaptability to electrodes.2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) were involved in the experimental procedure.

Name: 2,2-Methylenebis(6-tert-butyl-p-cresol)2,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Name: 2,2-Methylenebis(6-tert-butyl-p-cresol)In 2020, Seo, Sung-Hee;Kwon, Hye-Ok;Park, Min-Kyu;Lee, In-Seok;Choi, Sung-Deuk published 《Contamination characteristics of polycyclic aromatic hydrocarbons in river and coastal sediments collected from the multi-industrial city of Ulsan, South Korea》. 《Marine Pollution Bulletin》published the findings. The article contains the following contents:

River and coastal sediments were collected at 17 stations in Ulsan, the largest industrial city in South Korea, to evaluate the levels, profiles, emission sources, and spatial distribution of polycyclic aromatic hydrocarbons (PAHs). The mean concentration of Σ₁₆ PAHs was 722 ng/g, and fluoranthene was a predominant compound PAHs with 4-6 rings showed higher proportions than PAHs with 2-3 rings. The stations located near industrial complexes showed elevated levels of indicator compounds for petroleum, coal, coke, and fuel combustion. Therefore, petrochem. industries, coal pier, non-ferrous industries, and vehicles were identified as the emission sources. As industrialization and urbanization progressed, an increase in PAH levels and profile changes were observed as a result of the increasing industrial fuel consumption and the increasing number of vehicles. This is the first study that confirmed the change of PAHs in sediment caused by the change of emission sources over time in Ulsan. And 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) was used in the research process.

Name: 2,2-Methylenebis(6-tert-butyl-p-cresol)2,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Formula: C16H34OIn 2022, Lin, Hang;Lv, Qiu-Bing;Wang, Hai-Feng;Zhao, Ke-Qing;Hu, Ping;Wang, Bi-Qin;Heinrich, Benoit;Donnio, Bertrand published 《Organic dyads and triads based on the triphenylene-rylenediimide couple: Molecular design, self-organization, and photo-physical properties》. 《Dyes and Pigments》published the findings. The article contains the following contents:

Liquid-crystalline D-A dyads and A-D-A triads, based on the chem. association of electron-donor (D) triphenylene discogens and electron-acceptor (A) perylene/benzoperylene diimides, have been synthesized by the Pd-catalyzed Sonogashira coupling/DBU-promoted cyclization reactions tandem. These mol. heterojunctions spontaneously self-organize into columnar hexagonal (Col_hex) or/and rectangular (Col_rec) mesophases, over broad temperature ranges including room temperature, with the antagonist moieties segregated into alternated homo-mol. (homolithic) stacks within mixed columns. Their intramol. electron and energy transfers have been studied by UV/Vis absorption and fluorescence emission spectroscopies. Due to photo-induced electron transfer between donor and acceptor units, fluorescence quenching is systematically observed for all the dyads and triads. This study further reveals that perylenediimide is a stronger electron acceptor than the larger benzoperylenediimide building block. D. function theory calculations of their mol. structures and HOMO-LUMO energy levels and gaps support the exptl. results and demonstrate that these donor-acceptor systems have potential applications in various optoelectronic devices.2-Hexyl-1-decanol (cas: 2425-77-6) were involved in the experimental procedure.

2-Hexyl-1-decanol(cas: 2425-77-6) is a fatty acid that is found in the essential oils of plants and has been shown to have fungicidal properties.Formula: C16H34O It has also been shown to inhibit the growth of Candida glabrata when used as a cationic surfactant.

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Wang, Liguo;Zhao, Lu;Liu, Xian;Fu, Jianjie;Zhang, Aiqian published 《SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens》. The research results were published in《Environmental Science & Technology》 in 2021.Quality Control of 4-(2-Phenylpropan-2-yl)phenol The article conveys some information:

Deep learning (DL) offers an unprecedented opportunity to revolutionize the landscape of toxicity prediction based on quant. structure-activity relationship (QSAR) studies in the big data era. However, the structural description in the reported DL-QSAR models is still restricted to the two-dimensional level. Inspired by point clouds, a type of geometric data structure, a novel three-dimensional (3D) mol. surface point cloud with electrostatic potential (SepPC) was proposed to describe chem. structures. Each surface point of a chem. is assigned its 3D coordinate and mol. electrostatic potential. A novel DL architecture SepPCNET was then introduced to directly consume unordered SepPC data for toxicity classification. The SepPCNET model was trained on 1317 chems. tested in a battery of 18 estrogen receptor-related assays of the ToxCast program. The obtained model recognized the active and inactive chems. at accuracies of 82.8 and 88.9%, resp., with a total accuracy of 88.3% on the internal test set and 92.5% on the external test set, which outperformed other up-to-date machine learning models and succeeded in recognizing the difference in the activity of isomers. Addnl. insights into the toxicity mechanism were also gained by visualizing critical points and extracting data-driven point features of active chems.4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) were involved in the experimental procedure.

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Quality Control of 4-(2-Phenylpropan-2-yl)phenol 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.

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Goeminne, Pieter C.;Vandendriessche, Thomas;Van Eldere, Johan;Nicolai, Bart M.;Hertog, Maarten L. A. T. M.;Dupont, Lieven J. published 《Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis》 in 2012. The article was appeared in 《Respiratory Research》. They have made some progress in their research.SDS of cas: 110-03-2 The article mentions the following:

Introduction: Chronic pulmonary infection is the hallmark of Cystic Fibrosis lung disease. Searching for faster and easier screening may lead to faster diagnosis and treatment of Pseudomonas aeruginosa (P. aeruginosa). Our aim was to analyze and build a model to predict the presence of P. aeruginosa in sputa. Methods: Sputa from 28 bronchiectatic patients were used for bacterial culturing and anal. of volatile compounds by gas chromatog.-mass spectrometry. Data anal. and model building were done by Partial Least Squares Regression Discriminant anal. (PLS-DA). Two anal. were performed: one comparing P. aeruginosa pos. with neg. cultures at study visit (PA model) and one comparing chronic colonization according to the Leeds criteria with P. aeruginosa neg. patients (PACC model). Results: The PA model prediction of P. aeruginosa presence was rather poor, with a high number of false positives and false negatives. On the other hand, the PACC model was stable and explained chronic P. aeruginosa presence for 95% with 4 PLS-DA factors, with a sensitivity of 100%, a pos. predictive value of 86% and a neg. predictive value of 100%. Conclusion: Our study shows the potential for building a prediction model for the presence of chronic P. aeruginosa based on volatiles from sputum. The experimental procedure involved many compounds, such as 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.SDS of cas: 110-03-2

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Duijndam, Britt;Tedeschi, Massimo;van der Stel, Wanda;van den Hoorn, Tineke;van der Burg, Bart;Bouwman, Peter;van der Laan, Jan Willem;van de Water, Bob published 《Evaluation of an imaging-based in vitro screening platform for estrogenic activity with OECD reference chemicals》 in 2022. The article was appeared in 《Toxicology In Vitro》. They have made some progress in their research.Category: alcohols-buliding-blocks The article mentions the following:

Estrogen receptor alpha (ERα) is often a primary target of endocrine disrupting chems. (EDCs) and therefore several biochem. and cell-based assays for the detection of chems. with estrogenic properties have been developed in the past. However, the current approaches are not suitable for the monitoring of pathway activation dynamics, and they are mostly based on expression constructs that lack physiol. promoter regulation. We recently developed MCF7 fluorescent reporter cell lines of 3 different green fluorescent protein (GFP)-tagged ERα target genes: GREB1, PGR and TFF1. These reporters are under control of the full physiol. promoter region and allow the monitoring of dynamic pro-proliferative pathway activation on a single cell level using a live-cell imaging set-up. In this study, we systematically characterized the response of these reporters to a full reference compound set of known estrogenic and non-estrogenic chems. as defined by the Organization for Economic Co-Operation and Development (OECD). We linked activation of the pro-proliferative ERα pathway to a potential adverse outcome by addnl. monitoring cell cycle progression and proliferation. The correct classification of the OECD reference compounds showed that our reporter platform has the same sensitivity and specificity as other validated artificial ERα pathway reporters, such as the ERα CALUX and VM7 Luc ER TA assay. By monitoring several key events (i.e. ER target activation, cell cycle progression and proliferation), and subsequently determining Point-of-Departure (POD) values, our reporter panel can be used in high-throughput testing for a physiol. more relevant, quant. temporal endocrine modulation anal. to improve human carcinogen risk assessment. To complete the study, the researchers used 4-tert-Octylphenol (cas: 140-66-9) .

4-tert-Octylphenol(cas: 140-66-9) has been used as a reference standard for the determination of the analyte in water samples using ultra-high-performance liquid chromatography/tandem mass spectrometry (UHPLC/MS/MS).Category: alcohols-buliding-blocks

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Sheng, Zhaojun;Jian, Rongchao;Xie, Fangying;Chen, Bin;Zhang, Kun;Li, Dongli;Chen, Wenhua;Huang, Chiguang;Zhang, Yan;Hu, Litao;Zhao, Denggao;Zheng, Xi;Wu, Panpan;Hong, Weiqian David published 《Screening of larvicidal activity of 53 essential oils and their synergistic effect for the improvement of deltamethrin efficacy against Aedes albopictus》. The research results were published in《Industrial Crops and Products》 in 2020.Synthetic Route of C10H22O The article conveys some information:

Although the extensive use of synthetic insecticides to control mosquito vectors have gained significant success, meanwhile resulted in various problems, such as increase in insecticide-resistant mosquitoes, environmental pollution, and health threat to human beings. Hence, there is an urgent need for alternative insecticides and effective synergists to combine with existing insecticides, which are safe to public health and environment. In this work, the larvicidal activity of 53 com. essential oils (EOs) and their synergistic effect with deltamethrin against Aedes albopictus adults were screened, then the main constituents of active EOs were analyzed by GC-MS. The most potent EOs against the larvae are from Foeniculum vulgare (fennel), Thymus vulgaris (thyme), Citrus medica (lime), and Camellia sinensis (green tea) with LC₅₀ values of 27.5, 31.6, 51.3, 53.5 ppm, resp. The most efficient EOs enhancing the efficacy of deltamethrin are C. sinensis (green tea), the co-toxic factor is 316.67, which is more than the pos. control PBO (co-toxic factor = 283.35). It suggests that there is significant potential of natural EOs in the application of mosquito control as larvicides or synergists for enhancing efficacy of current adulticides. To complete the study, the researchers used 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Synthetic Route of C10H22O Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Cuzuel, Vincent;Portas, Eglantine;Cognon, Guillaume;Rivals, Isabelle;Heulard, Francois;Thiebaut, Didier;Vial, Jerome published 《Sampling method development and optimization in view of human hand odor analysis by thermal desorption coupled with gas chromatography and mass spectrometry》. The research results were published in《Analytical and Bioanalytical Chemistry》 in 2017.SDS of cas: 78-69-3 The article conveys some information:

Forensic profiling of human odor is challenging and would be useful to support information provided by dogs in courts of justice. Analyses of volatile compounds constitutive of human odor are commonly performed with gas chromatog. coupled with mass spectrometry. All developed methods and sampling prototypes have to be easy to use in the field by crime scene investigators. This paper will focus on techniques for human hand odor sampling prior to anal. by a thermodesorption device coupled with gas chromatog. and mass spectrometry. Thermodesorption and gas chromatog. were developed using a sorbent phase spiked with a mixture of 80 compounds representative of human hand odor. Then, the crucial sampling step was performed indirectly with a homemade device based on air suction and trapping on a sorbent. This indirect sampling device was evaluated with the same synthetic mixture for optimization. An innovative polymer sorbent called Sorb-Star was compared to classic Tenax TA packed tubes. Sorb-Star provided similar recovery to Tenax TA packed tubes and a smaller pooled coefficient of variation (6 vs. 13%). Thus, it appeared to be fully suited to the indirect sampling of human hand odor. The developed methods were successfully applied to real samples, the ultimate aim being the comparison of a suspect’s sample to a sample collected from a crime scene. The experimental procedure involved many compounds, such as 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.SDS of cas: 78-69-3 Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Application In Synthesis of 3,7-Dimethyloctan-3-olIn 2020, Gao, Yongyuan;Wu, Zhengguang;Yu, Lei;Wang, Yi;Pan, Yi published 《Alkyl Carbazates for Electrochemical Deoxygenative Functionalization of Heteroarenes》. 《Angewandte Chemie, International Edition》published the findings. The article contains the following contents:

The C-O bond cleavage for activation of alcs. is synthetically useful and practically challenging. This work describes carbazate as a new type of electrochem. activated alkylating agent derived from ubiquitous alcs. for direct functionalization of heteroarenes under mild electrolytic conditions. The simple undivided cell at low oxidative potentials with carbon/platinum electrode set-ups offers excellent substrate tolerance, affording a variety of primary, secondary and tertiary alkyl-decorated heterocycles in good chem. yields. Furthermore, the mechanism for this electrochem. deoxyalkylation reaction was studied.3,7-Dimethyloctan-3-ol (cas: 78-69-3) were involved in the experimental procedure.

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Application In Synthesis of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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