Alcohols-buliding-blocks

On September 18, 1997, Leung, Hon-Wing; Ballantyne, Bryan published an article.Related Products of 2160-93-2 The title of the article was Evaluation of the genotoxic potential of alkylalkanolamines. And the article contained the following:

Three alkylalkanolamines, N,N-dimethylethanolamine, N-methyldiethanolamine, and tert-butyldiethanolamine, were evaluated for potential genotoxic activity using the Salmonella/microsome reverse gene mutation test, the CHO/HGPRT forward gene mutation test, a sister chromatid exchange test in cultured CHO cells, and an in vivo peripheral blood micronucleus test in Swiss-Webster mice. None of the three alkylalkanolamines produced any significant or dose-related increases in the frequencies of mutations, sister chromatid exchanges or micronuclei. These results indicate that N,N-dimethylethanolamine, N-methyldiethanolamine, and tert-butyldiethanolamine are not genotoxic in the tests conducted. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Related Products of 2160-93-2

The Article related to genotoxic potential alkylalkanolamine, Toxicology: Carcinogens, Mutagens, and Teratogens and other aspects.Related Products of 2160-93-2

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On June 16, 2020, Bhattacharya, Soumya; Yothers, Mitchell P.; Huang, Liangliang; Bumm, Lloyd A. published an article.Quality Control of 1-Decanethiol The title of the article was Interaction of the (2√3 x 3)rect. Adsorption-Site Basis and Alkyl-Chain Close Packing in Alkanethiol Self-Assembled Monolayers on Au(111): A Molecular Dynamics Study of Alkyl-Chain Conformation. And the article contained the following:

We show that the adsorption site basis of the (2√3 x 3)rect. phase of n-alkanethiol self-assembled monolayers plays a key role in determining the mol. conformation of the close-packed alkyl chains. Ten proposed reconstructed Au-S interfaces are used to explore the minimized energy alkyl-chain packing of n-decanethiol mols. using mol. dynamics with the all-atom description. In this comparative study, all models have the same alkyl-chain surface d. of four mols. per unit cell; thus, differences are due to the headgroup spacing within the 4-mol. basis as opposed to the average surface d. We demonstrate for the first time the 4-mol.-basis twist structure driven by the packing of alkanethiol mols. in a large simulation box (100 mols., 25 unit cells) using mol. dynamics. Our results validate the prediction put forward by Mar and Klein that to achieve the 4-mol.-basis twist symmetry observed by the experiment, the headgroups must deviate from the high-symmetry (√3 x √3)R30° sites. The key structural parameters: tilt, twist, and end-group height, as well as their spatial order, are compared with exptl. results, which we show is a highly sensitive approach that can be used to vet proposed Au-S interfacial models. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Quality Control of 1-Decanethiol

The Article related to alkanethiol self assembly monolayer gold, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Quality Control of 1-Decanethiol

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On October 31, 2002, Kleber, Marcus; Blaszkewicz, Meinolf; Lucas, Stephanie; Bolt, Hermann M.; Foellmann, Wolfram published an article.SDS of cas: 4719-04-4 The title of the article was Mutagenic effects of cutting fluids and components in the Salmonella typhimurium mutagenicity assay. And the article contained the following:

Emulsions of water-soluble cutting fluids (wsCF) are used in large quantities in the metal industry. In order to reduce the costs for use and disposal of these fluids, new technologies are being introduced. Minimist Lubricant Supply (MLS) uses only minimal amounts of cutting fluids. In contrast to conventional wsCF, which are complex multicompound mixtures, MLS cutting fluids are composed of one or two components only, like fatty alcs. and fatty acid esters. The aim of the study was to identify and compare the mutagenic potential of these cutting fluids as a first indicator of a possible hazard of systemic effects after inhalation or dermal absorption of the fluids at the workplace. The Salmonella typhimurium assay (Ames assay) was used as a screening method to detect mutagenic effects of cutting fluids. Conventional wsCF and MLS cutting fluids were tested in the strains TA 98, TA 100, TA 102 and TA 104, in the presence and absence of an external metabolizing enzyme system (rat liver S9-mix), using a preincubation (20 min) test protocol. For MLS fluids, no mutagenicity was found in a concentration range between 1 and 10 mg/plate in the Ames assay. Among five tested conventional wsCF, two were mutagenic in the Ames assay at concentration ranges between 2.5 and 15 mg/plate. In cooperation with the manufacturer, 18 defined components of cutting fluids were tested sep. The results revealed that formaldehyde generators, derivatives of oxazolidine and hexahydrotriazine used as biocides for preservation of the fluids, were mutagenic. Four components were nonmutagenic but cytotoxic, whereas the remaining components displayed no bacterial mutagenicity. The present results show the potential hazard of biocides for workers handling these fluids. An exposure via inhalation and/or dermal absorption could cause an addnl. risk due to mutagenic ingredients. Under aspects of workers’ safety, a further discussion about the use of specific components in cutting fluids is recommended. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).SDS of cas: 4719-04-4

The Article related to mutation mutagen cutting fluid salmonella, Toxicology: Carcinogens, Mutagens, and Teratogens and other aspects.SDS of cas: 4719-04-4

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On April 30, 2007, Serafimova, R.; Todorov, M.; Pavlov, T.; Kotov, S.; Jacob, E.; Aptula, A.; Mekenyan, O. published an article.Recommanded Product: 4719-04-4 The title of the article was Identification of the Structural Requirements for Mutagenicity, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model. And the article contained the following:

The tissue metabolic simulator (TIMES) modeling approach is a hybrid expert system that couples a metabolic simulator together with structure toxicity rules, underpinned by structural alerts, to predict interaction of chems. or their metabolites with target macromols. Some of the structural alerts representing the reactivity pattern-causing effect could interact directly with the target whereas others necessitated a combination with two- or three-dimensional quant. structure-activity relationship models describing the firing of the alerts from the rest of the mols. Recently, TIMES has been used to model bacterial mutagenicity (O. Mekenyan, O., et al.,2004). The original model was derived for a single tester strain, Salmonella typhimurium (TA100), using the Ames test by the National Toxicol. Program (NTP). The model correctly identified 82% of the primary acting mutagens, 94% of the nonmutagens, and 77% of the metabolically activated chems. in a training set. The identified high correlation between activities across different strains changed the initial strategic direction to look at the other strains in the next modeling developments. In this respect, the focus of the present work was to build a general mutagenicity model predicting mutagenicity with respect to any of the Ames tester strains. The use of all reactivity alerts in the model was justified by their interaction mechanisms with DNA, found in the literature. The alerts identified for the current model were analyzed by comparison with other established alerts derived from human experts. In the new model, the original NTP training set with 1341 structures was expanded by 1626 proprietary chems. provided by BASF AG. Eventually, the training set consisted of 435 chems., which are mutagenic as parents, 397 chems. that are mutagenic after S9 metabolic activation, and 2012 nonmutagenic chems. The general mutagenicity model was found to have 82% sensitivity, 89% specificity, and 88% concordance for training set chems. The model applicability domain was introduced accounting for similarity (structural, mechanistic, etc.) between predicted chems. and training set chems. for which the model performs correctly. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Recommanded Product: 4719-04-4

The Article related to mutagenicity mol flexibility qsar model mutagen, Toxicology: Carcinogens, Mutagens, and Teratogens and other aspects.Recommanded Product: 4719-04-4

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On August 31, 2007, Serafimova, R.; Todorov, M.; Pavlov, T.; Kotov, S.; Jacob, E.; Aptula, A.; Mekenyan, O. published an article.COA of Formula: C9H21N3O3 The title of the article was Identification of the Structural Requirements for Mutagenicity, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model. [Erratum to document cited in CA146:516278]. And the article contained the following:

On page 673, in the conclusion section, the text, “As a comparative exercise, the alerts used in the present work were compared with three alert lists of Ashby, Kazius, and Benigni,” should read: “As a comparative exercise, the alerts used in the present work were compared with alert lists of Ashby and Kazius, as well as the lists reported by Benigni in his review.”. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).COA of Formula: C9H21N3O3

The Article related to erratum mutagenicity mol flexibility qsar model mutagen, Toxicology: Carcinogens, Mutagens, and Teratogens and other aspects.COA of Formula: C9H21N3O3

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On November 11, 2021, Brown, Sarah; Sayler, Jeffrey D.; Sibener, S. J. published an article.Category: alcohols-buliding-blocks The title of the article was Influence of Structural Dynamics on the Kinetics of Atomic Hydrogen Reactivity with Low-Temperature Alkanethiolate Self-Assembled Monolayers. And the article contained the following:

This study examines the impact of surface temperature on alkanethiolate self-assembled monolayer (SAM) reactivity with at. hydrogen (H) as well as how the combined effects of temperature and alkanethiol chain length alter the reaction outcome. This is achieved using ultrahigh vacuum scanning tunneling microscopy (UHV-STM) to monitor the spatiotemporal evolution of the monolayer throughout the reaction. We find that with decreasing temperature, the reaction rate of alkanethiol SAMs with at. H decreases monotonically. Furthermore, the kinetic profile of the low-temperature reaction differs from that at room temperature, indicating structural and dynamical fluctuations within the monolayer that influence reactivity. Chain length is also seen to significantly affect reactivity at reduced substrate temperature, with longer alkanethiols reacting more slowly than shorter ones. Finally, we observe a unique surface rearrangement of the SAM upon exposure to at. H, including changes in the organization of close-packed thiol domains and the evolution of gold adatom islands not observed at elevated temperatures Overall, this work provides both quant. and nanoscopic insight into how substrate temperature influences the structural dynamics of thiolate monolayers and how these fluctuations influence chem. reactivity. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Category: alcohols-buliding-blocks

The Article related to atomic hydrogen thiol self assembly monolayer reactivity, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Category: alcohols-buliding-blocks

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On June 30, 2020, Truyens, Anne-Julie; Vekeman, Jelle; Tielens, Frederik published an article.Synthetic Route of 143-10-2 The title of the article was A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry. And the article contained the following:

In this paper we present a DFT investigation on the structure and energetics of (√3 × 2√3)R30° high coverage SAMs of n-alkanethiols up to twelve carbon atoms on a clean Au(111) surface. The surface was found to be more reconstructed for longer chains, although a surface reconstruction plateau was reached for decanethiol SAMs. The geometry was suggested to be dictated by steric effects and van der Waals interactions between the adsorbates resulting in a specific adsorption configuration. Furthermore, the increasing adsorption energy per thiol mol. is due to the increasing van der Waals forces between the adsorbates. In conclusion a more stable monolayer was obtained with increasing adsorbate chain length. In other words a subtle balance between interchain interactions and surface reconstruction is at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Synthetic Route of 143-10-2

The Article related to surface reconstruction self assembly monolayer gold thiol, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Synthetic Route of 143-10-2

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On August 30, 2022, Tsvetanova, Martina; Syromyatnikov, Alexey G.; Zandvliet, Harold J. W.; Klavsyuk, Andrey L.; Sotthewes, Kai published an article.SDS of cas: 143-10-2 The title of the article was Low coverage disordered decanethiol monolayers on Au(001): A conjecture regarding the formation of Au-adatom-molecule complexes. And the article contained the following:

We present a scanning tunneling microscopy study of decanethiol on Au(001) in the low coverage regime. As expected, the hex reconstruction is lifted, however, no ordered decanethiol phases form. We observe large areas free of Au islands and covered with a disordered decanethiol phase. I(t) spectroscopy measurements suggest that this disordered phase is dynamic and most likely comprises diffusing Au adatoms, decanethiol mols., and/or Au-adatom-decanethiol mol. complexes. We have performed d. functional theory calculations and show that the activation barrier for diffusion is lower when Au-adatom-mol. complexes are considered in comparison to the case of bare mol. These findings suggest that although no vacancy pits form on Au(001), Au-adatoms expelled during the lifting of the hex reconstruction may be still important for the diffusion of thiol mols. on this surface. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).SDS of cas: 143-10-2

The Article related to gold decanethiol monolayer adatom mol conjecture formation, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.SDS of cas: 143-10-2

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On April 21, 2020, Zhou, Guobing; Liu, Chang; Bumm, Lloyd A.; Huang, Liangliang published an article.Synthetic Route of 143-10-2 The title of the article was Force Field Parameter Development for the Thiolate/Defective Au(111) Interface. And the article contained the following:

A mol.-level understanding of the interplay between self-assembled monolayers (SAMs) of thiolates and gold surface is of great importance to a wide range of applications in surface science and nanotechnol. Despite theor. research progress of the past decade, an atomistic model, capable of describing key features of SAMs at reconstructed gold surfaces, is still missing. In this work, periodic ab initio d. functional theory (DFT) calculations were utilized to develop a new atomistic force field model for alkanethiolate (AT) SAMs on a reconstructed Au(111) surface. The new force field parameters were carefully trained to reproduce the key features, including vibrational spectra and torsion energy profiles of ethylthiolate (C2S) in the bridge or staple motif model on the Au(111) surface, wherein, the force constants of the bond and angle terms were trained by matching the vibrational spectra, while the torsion parameters of the dihedral angles were trained via fitting the torsion energy profiles from DFT calculations To validate the developed force field parameters, we performed classical mol. dynamics (MD) simulations for both pristine and reconstructed Au-S interface models with a (2√3 x 3) unit cell, which includes four dodecanethiolate (C10S) mols. on the Au(111) surface. The simulation results showed that the geometrical features of the investigated Au-S interface models and structural properties of the C10S SAMs are in good agreement with the ab initio MD studies. The newly developed atomistic force field model provides new fundamental insights into AT SAMs on the reconstructed Au(111) surface and adds advancement to the existing interface research knowledge. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Synthetic Route of 143-10-2

The Article related to force field parameter thiolate gold interface surface defect, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Synthetic Route of 143-10-2

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On March 22, 2022, Murthy, Palle Ramana; Selvam, Parasuraman published an article.Quality Control of 2,3-Dihydroxypropanoic acid The title of the article was Ordered Mesoporous Carbon-supported Morphologically-controlled Nano-Gold: Role of Support as well as the Shape and Size of Gold Nanoparticles on the Selective Oxidation of Glycerol. And the article contained the following:

Glyceric acid is one of the important intermediates of glycerol oxidation However, it is extremely difficult to achieve high glyceric acid selectively as the reaction follows a complex pathway with the formation of a variety of undesired products. In this context, periodic mesoporous carbon-supported gold catalysts show promise for selective formation of the targeted product. Therefore, in this investigation, an effort has made to study the effect of particle size and shape of a series of carbon supported with varied sized/shaped gold catalysts on the liquid-phase oxidation of glycerol. Further, the role played by the surface of gold-nanoparticles has prompted us to investigate in detail the isotropic (nanocube/nanosphere) and anisotropic (nanoslabs/nanorods) gold supported onto both activated/amorphous carbon (Au/AC) and ordered mesoporous carbon (Au/CMK-3) towards glycerol oxidation It was observed that the CMK-3 supported gold nanocube exhibited the highest yield towards glyceric acid with an excellent stability in terms of recyclability/reusability. The experimental process involved the reaction of 2,3-Dihydroxypropanoic acid(cas: 473-81-4).Quality Control of 2,3-Dihydroxypropanoic acid

The Article related to gold nanoparticle carbon glycerol selective oxidation morphol, Surface Chemistry and Colloids: Solid-Gas Systems and other aspects.Quality Control of 2,3-Dihydroxypropanoic acid

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