Month: September 2022

Palvoelgyi, Adam Mark;Smith, Jakob;Schnuerch, Michael;Bica-Schroeder, Katharina published 《Counterion-Enhanced Pd/Enamine Catalysis: Direct Asymmetric α-Allylation of Aldehydes with Allylic Alcohols by Chiral Amines and Achiral or Racemic Phosphoric Acids》. The research results were published in《Journal of Organic Chemistry》 in 2021.Safety of 2,2-Methylenebis(6-tert-butyl-p-cresol) The article conveys some information:

We report a straightforward and efficient Pd/enamine catalytic procedure for the direct asym. α-allylation of branched aldehydes. The use of simple chiral amines and easily prepared achiral or racemic phosphoric acids, together with a suitable Pd-source resulted in a highly active and enantioselective catalyst system for the allylation of various α-branched aldehydes with different allylic alcs. The reported procedure could provide an easy access to both product antipodes. Furthermore, two possible orthogonal derivatizations of the enantioenriched aldehydes were performed without any decrease in enantioselectivity. And 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) was used in the research process.

Safety of 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 .

Reference:
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Lomas, John S. published 《¹H NMR spectra of butane-1,4-diol and other 1,4-diols: DFT calculation of shifts and coupling constants》 in 2014. The article was appeared in 《Magnetic Resonance in Chemistry》. They have made some progress in their research.Name: 2,5-Dimethyl-2,5-hexanediol The article mentions the following:

The proton NMR spectra of butane-1,4-diol, pentane-1,4-diol, (S,S)-hexane-2,5-diol, 2,5-dimethylhexane-2,5-diol and cyclohexane-1,4-diols (cis and trans) in benzene and some other solvents were analyzed. The conformer distribution and the NMR shifts of these diols in benzene were computed from the d. functional theory, the solvent being included by the integral-equation-formalism polarizable continuum model implemented in Gaussian 09. Relative Gibbs energies of all conformers are calculated at the Perdew, Burke and Ernzerhof (PBE)0/6-311+G(d,p) level and NMR shifts by the gauge-including AO method with the PBE0/6-311+G(d,p) geometry and the cc-pVTZ basis set. Vicinal three-bond coupling constants for the acyclic diols are calculated from the relative conformer populations, the geometries and generalized Karplus equations developed by Altona’s group; these correlate well with the exptl. values. The solvent dependence of coupling constants for butane-1,4-diol is attributed to conformational change. Coupling constants for the rigid cyclohexane-1,4-diols do not change with solvent and are readily explained in terms of their geometries. The NMR shifts of hydrogen-bonded protons in individual conformers of alkane-1,n-diols show a very rough correlation with the OH···OH distances. The computed overall NMR shifts for CH protons in 1,2-diols, 1,3-diols and 1,4-diols are systematically high but correlate very well with the exptl. values, with a gradient of 1.07 ± 0.01; those for OH protons correlate less well. Copyright © 2014 John Wiley and Sons, Ltd. And 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) was used in the research process.

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.Name: 2,5-Dimethyl-2,5-hexanediol

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Zhu, Shu;Cheng, Geng;Quan, Xuejun;Jiang, Ziwen;Chen, Hao;Cheng, Zhiliang;Qiu, Facheng published 《Comparative study on COD removal from reverse osmosis concentrate using two physicochemical combined processes》 in 2022. The article was appeared in 《Journal of Cleaner Production》. They have made some progress in their research.Name: 2,2-Methylenebis(6-tert-butyl-p-cresol) The article mentions the following:

Reverse osmosis concentrate (ROC) produced from landfill leachate contains a substantial fraction of refractory organics with low biodegradability that is challenging for conventional wastewater treatment methods. To achieve high-efficiency ROC degradation, two physicochem. combined processes, i.e. ceramic membrane/ozone-nanofiltration (CM/O₃+NF) and Ca(OH)₂ coagulation-ceramic membrane/ozone-nanofiltration (Ca(OH)₂+CM/O₃+NF) were proposed. In this study, the removal efficiency of organic pollutants in process 1 (CM/O₃+NF) and process 2 (Ca(OH)₂+CM/O₃+NF) was investigated, resp. The results showed that process 1 and process 2 were both sufficient to eliminate the refractory COD, the permeates have a COD lower than the requirements for discharge. But the process 2 had a better performance than that of process 1. The COD and TOC of ROC decreased from 2500 mg/L and 1050 mg/L to 20.23 mg/L and 8.26 mg/L after process 2 treatment, and the removal efficiency was 1.9% and 4.04% higher than those of process 1, resp. In process 2, Ca(OH)₂ flocculation significantly improves the oxidation effect of CM/O₃, effectively shortens the oxidation time by 25%, improves the membrane flux of the ceramic membrane, and reduces the treatment cost of the ROC. Furthermore, the change of the composition of the macromol. organics in the ROC during the treatment of process 1 and process 2 was compared and explored through anal. by UV254, 3D-EEM, GC-MS. The results indicated that the types of organic matter in the ROC treated by Process 2 decreased from 27 to 8, which was 5 less than that of Process 1. Ca(OH)₂ flocculation in process 2 significantly reduces the content of macromol. humic acid in ROC, especially has a good flocculation effect on lipids, aldehydes, carboxylic acids, ketones and other substances containing carbon-oxygen double bonds. At the same time, Ca(OH)₂ provides an alk. environment and strengthens the decomposition ability of alkanes, alkenes, and aromatics in ROC into more soluble byproducts by CM/O₃. The remaining pollutants that are difficult to be oxidized are effectively filtered by NF. Overall, the Ca(OH)₂+CM/O₃+NF process with complementary functions has great potential in realizing effective ROC treatment. 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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Deng, Xiaolong;Tan, Siqiao;Yuan, Chen;Yuan, Zheming published 《QSAR Study on the toxicities of alcohols and phenols based on minimal redundancy maximal relevance and distance correlation feature selection methods》. The research results were published in《Research Journal of BioTechnology》 in 2016.Recommanded Product: 4-tert-Amylphenol The article conveys some information:

Toxicity prediction can provide important information for environmental protection. The toxicity predictions of 228 alcs. and phenols were performed by quant. structure-activity relationship (QSAR). Feature selection can reduce the training time of modeling, improve the prediction accuracy and enhance the interpretability of a model. Both dependent variables (toxicity) and independent variables (mol. descriptors) of the QSAR data sets are usually continuous variables. The well-known feature selection method, minimal redundancy maximal relevance (mRMR) can eliminate redundancy and extract relevant features effectively but can only be applied to discrete dependent variables. The distance correlation (dCor) can detect the nonlinear correlation of two continuous variables. In the present work, a new mRMR-dCor feature selection method was developed by combining mRMR with dCor and used to construct the QSAR models for three datasets based on the retained mol. descriptors and support vector regression (SVR). mRMR-dCor feature selection method showed better predication performance (the Q2 of three datasets are 0.954, 0.941 and 0.981 resp.) than the reference feature selection methods and other methods reported in literature. In all, mRMR-dCor feature selection has a promising application prospect in the numerous domains of high dimensional feature selections such as QSAR.4-tert-Amylphenol (cas: 80-46-6) were involved in the experimental procedure.

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group.Some low molecular weight alcohols of industrial importance are produced by the addition of water to alkenes. Ethanol, isopropanol, 2-butanol, and tert-butanol are produced by this general method. Recommanded Product: 4-tert-Amylphenol

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Category: alcohols-buliding-blocksIn 2021, Tan, Hongli;Yang, Liu;Huang, Yichao;Tao, Lin;Chen, Da published 《”Novel” Synthetic Antioxidants in House Dust from Multiple Locations in the Asia-Pacific Region and the United States》. 《Environmental Science & Technology》published the findings. The article contains the following contents:

Synthetic antioxidants represent a complex group of additive chems. broadly used in consumer products. While traditional antioxidants such as 2,6-di-tert-butyl-4-methylphenol (BHT) were well studied, a variety of “novel” antioxidants have emerged with extensive applications but received much less attention. Our study aimed to explore a suite of 34 emerging antioxidants in house dust from four different regions, including Guangzhou (China), Adelaide (Australia), Carbondale (Illinois), and Hanoi (Vietnam). The results revealed broad occurrence of several rarely investigated chems. in house dust across regions, including triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate (AO245), 2,6-di-tert-butyl-4-(dimethylamino)methylphenol (AO4703), 2,2′-thiene-2,5-diylbis(5-tert-butyl-1,3-benzoxazole) (BBOT), 1,3-diphenylguanidine (DPG), 2,4-bis(1,1-dimethylethyl)phenol (2,4DtBP), and 2,6-bis(1,1-dimethylethyl)phenol (2,6DtBP). In particular, DPG exhibited a median concentration of 5030-11 400 ng/g in house dust from the studied regions except for Hanoi (305 ng/g), generally 1 order of magnitude greater than that of BHT (890-1060 ng/g) and dominating the compositional profiles of antioxidants. Estimated intake of target antioxidants by toddlers via dust ingestion, even under the high exposure scenario, was determined to be 2-4 orders of magnitude lower than the reference doses of selected antioxidants. However, potential risks from long-term exposure to a cocktail of antioxidants under environmentally relevant concentrations merit further investigations due to insufficient knowledge on the sources, fate, and toxicokinetics of these chems. to date. And 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) was used in the research process.

Category: alcohols-buliding-blocks2,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Zhao, Xiao-yue;Xu, Huai-de;Yang, Rong-xiang published 《Optimization of fermentation conditions of green tea wine and changes in its main components during fermentation》. The research results were published in《Shipin Kexue (Beijing, China)》 in 2014.Name: 3,7-Dimethyloctan-3-ol The article conveys some information:

The fermentation process of green tea wine was optimized, and the changes in polyphenols, catechins and aroma components during fermentation were investiated. Orthogonal array experiments were used to optimize the fermentation process. The changes in catechins and aroma components were determined by high performance liquid chromatog. (HPLC) and gas chromatog.-mass spectrometry (GC-MS). The optimal fermentation parameters were determined as follows: 4 g/L green tea infusion with 20% glucose and 50 g/L honey added, 5 g/L wine yeast inoculum size, and fermentation at 28°C for 10 days. The contents of six catechins were increased during fermentation Specifically, the contents of (-)-epigallocatechin (EGC), (-)-gallocatechin gallate (GCG), epicatechin gallate (ECG), and epicatechin (EC) were slightly increased; however, the contents of catechin (C) and epigallocatechin-3-gallate catechin (EGCGC) were increased by 10.88 and 17.33-folds, resp. These results indicate that the increase of catechins plays an important role in the health-promoting function of green tea wine. There were 87, 88 and 94 aroma components in the wine at the initial and the last stages of fermentation and the aged wine, which accounted for 92.93%, 98.26% and 91.87% of the total volatile components, resp. The significant differences in the types and amounts of aroma components indicate the transition from the tea flavor to the wine aroma components. Green tea can be fermented into wine; the health-promoting components (catechins) of green tea are increased to different extents and the green tea wine is mellow. 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.Name: 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Sonnette, Alexandre;Delhomme, Olivier;Alleman, Laurent Y.;Coddeville, Patrice;Millet, Maurice published 《A versatile method for the quantification of 100 SVOCs from various families: Application to indoor air, dust and bioaccessibility evaluation》 in 2021. The article was appeared in 《Microchemical Journal》. They have made some progress in their research.Name: 4-tert-Octylphenol The article mentions the following:

A method coupling automated thermal desorption (ATD) with in-tube derivatization and solid phase micro-extraction (SPME), with on-injector derivatization gas chromatog. – tandem mass spectrometry (GC/MSMS) was developed and used for the simultaneous quantification of 100 semivolatile (SVOCs) pollutants (50 pesticides, 16 PAHs, 22 PCBs, 7 phthalates and 5 alkylphenols) in indoor air, indoor dust, and for bioaccessibility evaluation. Chem. compounds in indoor air were sampled on Tenax-TA passive samplers (PAS) exposed for 15 days, while dust was collected on silicon carbide (SiC) foam using a custom made vacuum cleaner head. After sampling, Tenax tubes from PAS were introduced directly into a thermal desorption tube while dust was extracted using accelerated solvent extractor (ASE). Extract is then used to spike clean Tenax-TA tube that is then treated as a Tenax from PAS. The derivatization agent (MtBSTFA) and a mix of internal standards were added into the tubes before thermal desorption and anal. by GC/MSMS. The SPME technique was applied to extract the 100 SVOCs from the different tested bioaccessibility solutions (saliva, gastric, intestinal). This method permits the determination of 100 pollutants in a single run, including those requiring a derivatization step, with very low quantification and detection limits. Indeed, ATD-GC/MSMS technic presents very low LOD (0.002 to 0.17 ng) and LOQ (0.007 to 0.56 ng) values while SPME-GC/MSMS displays slightly higher LOD (0.044 to 12.3 ng) and LOQ (0.10 to 37.0 ng) ranges. The experimental procedure involved many compounds, such as 4-tert-Octylphenol (cas: 140-66-9) .

4-tert-Octylphenol(cas: 140-66-9) is a common environmental pollutant showing weak estrogenic effects.Name: 4-tert-Octylphenol It has been shown to cause harm to vertebrate male reproductive systems.

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Shuler, William G.;Johnson, Shea L.;Hilinski, Michael K. published 《Organocatalytic, Dioxirane-Mediated C-H Hydroxylation under Mild Conditions Using Oxone》. The research results were published in《Organic Letters》 in 2017.Related Products of 78-69-3 The article conveys some information:

Dioxiranes are among the most selective and useful reagents for C(sp³)-H hydroxylation, but the development of a general dioxirane-mediated catalytic method has been an elusive goal. A trifluoromethyl ketone catalyst in combination with Oxone is shown to enable the first dioxirane-mediated catalytic hydroxylations that approx. the reactivity and selectivity of isolated dioxiranes. The mild reaction conditions allow for selective 3° hydroxylation and 2° oxidation and are tolerant of acid-sensitive functionality and electron-neutral arenes.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.Related Products of 78-69-3 Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Kodama, Susumu;Yoshii, Nao;Ota, Akihiro;Takeshita, Jun-ichi;Yoshinari, Kouichi;Ono, Atsushi published 《Association between in vitro nuclear receptor-activating profiles of chemical compounds and their in vivo hepatotoxicity in rats》 in 2021. The article was appeared in 《Journal of Toxicological Sciences》. They have made some progress in their research.Product Details of 599-64-4 The article mentions the following:

The liver plays critical roles to maintain homeostasis of living organisms and is also a major target organ of chem. toxicity. Meanwhile, nuclear receptors (NRs) are known to regulate major liver functions and also as a critical target for hepatotoxic compounds In this study, we established mammalian one-hybrid assay systems for five rat-derived NRs, namely PXR, PPARα, LXRα, FXR and RXRα, and evaluated a total of 326 compounds for their NR-activating profiles. Then, we assessed the association between their NR-activating profile and hepatotoxic endpoints in repeated-dose toxicity data of male rats from Hazard Evaluation Support System. In the in vitro cell-based assays, 68, 38, 20, 17 and 17 compounds were identified as positives for PXR, PPARα, LXRα, FXR and RXRα, resp. The association analyses demonstrated that the PXR-pos. compounds showed high frequency of endpoints related to liver hypertrophy, such as centrilobular hepatocellular hypertrophy, suggesting that PXR activation is involved in chem.-induced liver hypertrophy in rats. It is intriguing to note that the PXR-pos. compounds also showed statistically significant associations with both prolonged activated partial thromboplastin time and prolonged prothrombin time, suggesting a possible involvement of PXR in the regulation of blood clotting factors. Collectively, our approach may be useful for discovering new functions of NRs as well as understanding the complex mechanism for hepatotoxicity caused by chem. compounds4-(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.Product Details of 599-64-4 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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Heiger-Bernays, Wendy J.;Wegner, Susanna;Dix, David J. published 《High-throughput in Vitro Data To Inform Prioritization of Ambient Water Monitoring and Testing for Endocrine Active Chemicals》. The research results were published in《Environmental Science & Technology》 in 2018.Quality Control of 4-tert-Amylphenol The article conveys some information:

The presence of industrial chems., consumer product chems., and pharmaceuticals is well documented in waters in the US and globally. Most of these chems. lack health-protective guidelines and many have been shown to have endocrine bioactivity. There is currently no systematic or national prioritization for monitoring waters for chems. with endocrine disrupting activity. The authors propose Ambient Water Bioactivity Concentrations (AWBCs) generated from high throughput data as a health-based screen for endocrine bioactivity of chems. in water. The US EPA ToxCast program has screened over 1800 chems. for estrogen receptor (ER) and androgen receptor (AR) pathway bioactivity. AWBCs are were calculated for 110 ER and 212 AR bioactive chems. using high throughput ToxCast data from in vitro screening assays and predictive pathway models, high-throughput toxicokinetic data, and data-driven assumptions about consumption of water. Chem.-specific AWBCs are compared with measured water concentrations in datasets from the greater Denver area, Minnesota lakes, and Oregon waters, demonstrating a framework for identifying endocrine bioactive chems. This approach can be used to screen potential cumulative endocrine activity in drinking water and to inform prioritization of future monitoring, chem. testing and pollution prevention efforts. And 4-tert-Amylphenol (cas: 80-46-6) was used in the research process.

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Quality Control of 4-tert-Amylphenol

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