Author: tianli

Berenguer, Cristina;Pereira, Jorge A. M.;Camara, Jose S. published 《Urinary volatomic profile of traditional tobacco smokers and electronic cigarettes users as a strategy to unveil potential health issues》. The research results were published in《Journal of Separation Science》 in 2022.Safety of 3,7-Dimethyloctan-3-ol The article conveys some information:

Many harmful and potentially harmful constituents are present in tobacco products. Cigarette smoke is known to cause different forms of cancer and trigger the development of chronic diseases. In the last decade, electronic cigarettes have emerged as a healthier alternative associated to less harmful effects in comparison to traditional tobacco. However, the lack of standardization of electronic cigarettes products makes it difficult to establish and compare the real effects on health of products from different manufacturers. To better understand the impact of smoking and vaping, the volat. composition of urine samples from traditional tobacco smokers and electronic cigarette users was established and compared with nonsmokers (control group), using headspace solid-phase microextraction combined with gas chromatog.-mass spectrometry. A total of 45 urinary volatile organic metabolites belonging to different chem. families were identified in the urine of the studied groups. Benzene derivatives, terpenes, and aromatics were the chem. families that contributed the most to the urinary profile of smokers. The vapers urinary volat. pattern was also dominated by terpenes and aromatics, in addition to alcs. The orthogonal partial least squares-discriminant anal. of the data obtained indicated that the urinary profile of vapers is more closely related to the control group, reinforcing the hypothesis of the lowest harmfulness of electronic cigarettes. Further studies recruiting a higher number of subjects are therefore necessary to consolidate the data obtained. And 3,7-Dimethyloctan-3-ol (cas: 78-69-3) was used in the research process.

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.Safety of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Electric Literature of C11H16O《How Does the Methodology of 3D Structure Preparation Influence the Quality of pK_a Prediction?》 was published in 2015. The authors were Geidl, Stanislav;Svobodova Varekova, Radka;Bendova, Veronika;Petrusek, Lukas;Ionescu, Crina-Maria;Jurka, Zdenek;Abagyan, Ruben;Koca, Jaroslav, and the article was included in《Journal of Chemical Information and Modeling》. The author mentioned the following in the article:

The acid dissociation constant is an important mol. property, and it can be successfully predicted by Quant. Structure-Property Relationship (QSPR) models, even for in silico designed mols. We analyzed how the methodol. of in silico 3D structure preparation influences the quality of QSPR models. Specifically, we evaluated and compared QSPR models based on six different 3D structure sources (DTP NCI, Pubchem, Balloon, Frog2, OpenBabel, and RDKit) combined with four different types of optimization. These analyses were performed for three classes of mols. (phenols, carboxylic acids, anilines), and the QSPR model descriptors were quantum mech. (QM) and empirical partial at. charges. Specifically, we developed 516 QSPR models and afterward systematically analyzed the influence of the 3D structure source and other factors on their quality. Our results confirmed that QSPR models based on partial at. charges are able to predict pK_a with high accuracy. We also confirmed that ab initio and semiempirical QM charges provide very accurate QSPR models and using empirical charges based on electronegativity equalization is also acceptable, as well as advantageous, because their calculation is very fast. On the other hand, Gasteiger-Marsili empirical charges are not applicable for pK_a prediction. We later found that QSPR models for some classes of mols. (carboxylic acids) are less accurate. In this context, we compared the influence of different 3D structure sources. We found that an appropriate selection of 3D structure source and optimization method is essential for the successful QSPR modeling of pK_a. Specifically, the 3D structures from the DTP NCI and Pubchem databases performed the best, as they provided very accurate QSPR models for all the tested mol. classes and charge calculation approaches, and they do not require optimization. Also, Frog2 performed very well. Other 3D structure sources can also be used but are not so robust, and an unfortunate combination of mol. class and charge calculation approach can produce weak QSPR models. Addnl., these 3D structures generally need optimization in order to produce good quality QSPR models. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

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. Electric Literature of C11H16O

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Recommanded Product: 2-Hexyl-1-decanolIn 2020, Murto, Petri;Elmas, Sait;Mendez-Romero, Ulises A.;Yin, Yanting;Genene, Zewdneh;Mone, Mariza;Andersson, Gunther G.;Andersson, Mats R.;Wang, Ergang published 《Highly Stable Indacenodithieno[3,2-b]thiophene-Based Donor-Acceptor Copolymers for Hybrid Electrochromic and Energy Storage Applications》. 《Macromolecules (Washington, DC, United States)》published the findings. The article contains the following contents:

Stable doping of indacenodithieno[3,2-b]thiophene (IDTT) structures enables easy color tuning and significant improvement in the charge storage capacity of electrochromic polymers, making use of their full potential as electrochromic supercapacitors and in other emerging hybrid applications. Here, the IDTT structure is copolymerized with four different donor-acceptor-donor (DAD) units, with subtle changes in their electron-donating and electron-withdrawing characters, so as to obtain four different donor-acceptor copolymers. The polymers attain important form factor requirements for electrochromic supercapacitors: desired switching between achromatic black and transparent states (L*a*b* 45.9, -3.1, -4.2/86.7, -2.2, and -2.7 for PIDTT-TBT), high optical contrast (72% for PIDTT-TBzT), and excellent electrochem. redox stability (I^red/I^oxca. 1.0 for PIDTT-EBE). Poly[indacenodithieno[3,2-b]thiophene-2,8-diyl-alt-4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(2-hexyldecyl)-2H-benzo[d][1,2,3]triazole-7,7′-diyl] (PIDTT-EBzE) stands out as delivering simultaneously a high contrast (69%) and doping level (>100%) and specific capacitance (260 F g^-1). This work introduces IDTT-based polymers as bifunctional electro-optical materials for potential use in color-tailored, color-indicating, and self-regulating smart energy systems. The experimental procedure involved many compounds, such as 2-Hexyl-1-decanol (cas: 2425-77-6) .

2-Hexyl-1-decanol(cas: 2425-77-6) is a branched alcohol. It is one of the constituent of the essential oil, extracted from the roots of Adiantum flabellulatum. Recommanded Product: 2-Hexyl-1-decanol

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Synthetic Route of C11H16O《Evaluation of antibacterial activity, antioxidant properties of Cynara Scolymus L. aqueous leaf and pulp extracts and their effect on streptozotocin-induced diabetic rats》 was published in 2018. The authors were EL-Ghandour, Hanan M.;Wahdan, Ola A.;El-Chaghaby, Ghadir A., and the article was included in《Journal of Chemical, Biological and Physical Sciences》. The author mentioned the following in the article:

Cynara Scolymus L. (Artichoke) is appreciated as a medicinal plant possessing health benefits. Aqueous extracts of artichoke leaf and pulp were prepared and tested for antibacterial activity against four Gram-neg. bacteria (Escherichia coli, Nisseria gonorrhoeae, pseudomonas aeruqinosa and Salmonella sp.) and five Gram-pos. bacteria (Bacillus cereus, Listeria monocytogenes, Bacillus subtilis, Streptococcus faecalis and Staphylococcus aureus). Data revealed that aqueous pulp extract had moderate antibacterial activity against tested bacteria except Salmonella sp. for which the extract did not show any inhibition activity. Whereas, the aqueous leaf extract showed better activity against tested Gram-pos. bacteria except for Bacillus cereus species. Also, leaf extract exhibited activity against tested Gram-neg. bacteria except Salmonella sp. The total antioxidant capacities of Cynara leaf and pulp aqueous extracts valued 151.15 and 63.18 ppm ascorbic acid equivalent, resp. Gas chromatog./ mass anal. ensured the existence of more than 40 bioactive compounds in the extracts Biol. experiment was conducted on streptozotocin induced diabetic rats. Diabetes is associated with inflammation and generation of excessive free radical. Erythrocyte Sedimentation Rate (ESR) and C-Reactive ProteinC – reactive protein (CRP) tests were monitored as inflammation biomarkers. Supplementation with Cynara aqueous extracts led to decreased ESR levels indicating minimization of inflammatory condition. Blood glucose and ALT levels increased significantly (p = 0.05) in diabetic group, while CRP was not affected and neg. results were obtained in all treated groups. In conclusion, the results showed that both extracts ameliorated ESR levels reflecting the fact that they improve health status by vanishing the inflammatory and oxidative stress conditions associated with hyperglycemia. The experimental procedure involved many compounds, such as 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Owing to the presence of the polar OH alcohols are more water-soluble than simple hydrocarbons. Methanol, ethanol, and propanol are miscible in water. Butanol, with a four-carbon chain, is moderately soluble.Synthetic Route of C11H16O

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Veselinovic, Aleksandar M.;Veselinovic, Jovana B.;Toropov, Andrey A.;Toropova, Alla P.;Nikolic, Goran M. published 《In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method》. The research results were published in《International Journal of Pharmaceutics (Amsterdam, Netherlands)》 in 2015.Name: 4-tert-Amylphenol The article conveys some information:

In this study QSPR models were developed to predict the complexation of structurally diverse compounds with β-cyclodextrin based on SMILES notation optimal descriptors using Monte Carlo method. The predictive potential of the applied approach was tested with three random splits into the sub-training, calibration, test and validation sets and with different statistical methods. Obtained results demonstrate that Monte Carlo method based modeling is a very promising computational method in the QSPR studies for predicting the complexation of structurally diverse compounds with β-cyclodextrin. The SMILES attributes (structural features both local and global), defined as mol. fragments, which are promoters of the increase/decrease of mol. binding constants were identified. These structural features were correlated to the complexation process and their identification helped to improve the understanding for the complexation mechanisms of the host mols. The experimental procedure involved many compounds, such as 4-tert-Amylphenol (cas: 80-46-6) .

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. Name: 4-tert-Amylphenol

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Houston, Sevan D.;Fahrenhorst-Jones, Tyler;Xing, Hui;Chalmers, Benjamin A.;Sykes, Melissa L.;Stok, Jeanette E.;Farfan Soto, Clementina;Burns, Jed M.;Bernhardt, Paul V.;De Voss, James J.;Boyle, Glen M.;Smith, Maree T.;Tsanaktsidis, John;Savage, G. Paul;Avery, Vicky M.;Williams, Craig M. published 《The cubane paradigm in bioactive molecule discovery: further scope, limitations and the cyclooctatetraene complement》. The research results were published in《Organic & Biomolecular Chemistry》 in 2019.Application of 110-03-2 The article conveys some information:

The cubane Ph ring bioisostere paradigm was further explored in an extensive study covering a wide range of pharmaceutical and agrochem. templates, which included antibiotics (cefaclor, penicillin G) and antihistamine (diphenhydramine), a smooth muscle relaxant (alverine), an anesthetic (ketamine), an agrochem. insecticide (triflumuron), an antiparasitic (benznidazole) and an anticancer agent (tamibarotene). This investigation highlights the scope and limitations of incorporating cubane into bioactive mol. discovery, both in terms of synthetic compatibility and phys. property matching. Cubane maintained bioisosterism in the case of the Chagas disease antiparasitic benznidazole, although it was less active in the case of the anticancer agent (tamibarotenne). Application of the cyclooctatetraene (COT) (bio)motif complement was found to optimize benznidazole relative to the benzene parent, and augmented anticancer activity relative to the cubane analog in the case of tamibarotene. Like all bioisosteres, scaffolds and biomotifs, however, there are limitations (e.g. synthetic implementation), and these have been specifically highlighted herein using failed examples. A summary of all templates prepared to date by our group that were biol. evaluated strongly supports the concept that cubane is a valuable tool in bioactive mol. discovery and COT is a viable complement. 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) is used as an intermediate in the preparation of 2.5-Dimethyl-2.5-bis(tertbutyl-peroxy)hexane. It is also used in the synthesis of six- and seven-membered heterocyclic boron compounds.Application of 110-03-2

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Rombola, Alessandro G.;Torri, Cristian;Vassura, Ivano;Venturini, Elisa;Reggiani, Roberto;Fabbri, Daniele published 《Effect of biochar amendment on organic matter and dissolved organic matter composition of agricultural soils from a two-year field experiment》 in 2022. The article was appeared in 《Science of the Total Environment》. They have made some progress in their research.Electric Literature of C14H22O The article mentions the following:

Dissolved organic matter (DOM) is an important organic matter fraction that plays a key role in many biol. and chem. processes in soil. The effect of biochar addition on the content and composition of soil organic matter (SOM) and DOM in an agricultural soil in Italy was investigated within a two-year period. UV-Vis spectroscopy and anal. pyrolysis have been applied to study complex components in DOM soil samples. Addnl., anal. pyrolysis was used to provide qual. information of SOM at mol. level and the properties of biochar before and one year after amendment. A method was developed to quantify biochar levels by thermogravimetric anal. that enabled to identify deviations from the amendment rate. The water-soluble organic carbon (WSOC) concentrations in the amended soils were significantly lower than those in the control soils, indicating that biochar decreased the leaching of DOM. DOM in treated soils was characterized by a higher aromatic character according to anal. pyrolysis and UV-Vis spectroscopy. Moreover, a relatively high abundance of compounds with N was observed in pyrolyzates of treated soils, suggesting that biochar increased the proportion of microbial DOM. The results from thermal and spectroscopy techniques are consistent in highlighting significant changes in DOM levels and composition due to biochar application with important effects on soil carbon storage and cycling. And 4-tert-Octylphenol (cas: 140-66-9) was used in the research process.

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).Electric Literature of C14H22O

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Recommanded Product: 148-51-6In 1969, Sanders, L. B.;Cetorelli, J. J.;Winefordner, James D. published 《Phosphorescence characteristics of several antimetabolites》. 《Talanta》published the findings. The article contains the following contents:

Phosphorescence excitation and emission wavelength peaks, lifetimes, limits of detection, and concentration ranges of anal. usefulness of 37 antimetabolites in rigid (77°K.) ethanolic solution were determined Seventeen of the metabolites produced anal. useful phosphorescence, whereas the remaining 20 were of limited or no anal. use. The experimental procedure involved many compounds, such as 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride (cas: 148-51-6) .

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride(cas:148-51-6 Recommanded Product: 148-51-6) is a vitamin B6 antimetabolite with diverse biological activities. It inhibits transport of pyridoxine , pyridoxal, and pyridoxamine in and reduces growth of S. carlsbergensis cells. DOP inhibits sphingosine-1-phosphate (S1P) lyase and reduces cyclic stretch-induced apoptosis in alveolar epithelial MLE-12 cells.

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Category: alcohols-buliding-blocks《Cytotoxicity assay to assess eye irritation – A comparison with other methods and possible strategies for use》 was published in 2022. The authors were Krakowian, Daniel;Gadarowska, Dominika;Daniel-Wojcik, Anna;Mrzyk, Inga, and the article was included in《Toxicology In Vitro》. The author mentioned the following in the article:

Many in vitro methods can be used to classify eye irritation or damage caused by exposure to a substance. In this study, a recently described method called the Cytotoxicity Assay to Assess Eye Irritation (CEI) was compared with other selected in vitro methods adopted in the OECD guidelines. Furthermore, the influence of combining more than one in vitro method was investigated. Basic performance indexes were considered and a risk assessment based on the number of correct and incorrect results (overestimated or underestimated) was performed. The CEI results were similar to those of other in vitro tests, however, the CEI can also directly classify substances irritating to the eyes. When the CEI preceded an eye irritation test based reconstructed human corneal-like epithelium, there were fewer underestimates compared with other method combinations. This combination can better protect human health and provides results comparable to those obtained in animal tests.2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) were involved in the experimental procedure.

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) is used as an intermediate in the preparation of 2.5-Dimethyl-2.5-bis(tertbutyl-peroxy)hexane. It is also used in the synthesis of six- and seven-membered heterocyclic boron compounds.Category: alcohols-buliding-blocks

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Wu, Shaofeng;Geng, Furong;Dong, Jianyu;Liu, Long;Zhou, Yongbo published 《Metal-Free Oxidative Annulation of Phenols and Amines: A General Synthesis of Benzoxazoles》. The research results were published in《Journal of Organic Chemistry》 in 2022.HPLC of Formula: 80-46-6 The article conveys some information:

Under metal-free conditions, a highly general synthesis of benzoxazoles I [R = 5-i-Pr, 5,7-di-ter-Bu, 6-Ph, etc.; R¹ = n-Pr, t-Bu, Ph, etc.] direct from abundant and easily available phenols and amines was developed via a modular phenol functionalization controlled by TEMPO. In the reaction, various phenols and primary amines with a broad range of functional groups were compatible, producing structurally and functionally diverse benzoxazoles I without or with trace observation of the byproducts of phenol transformation with amines. The practical synthesis, especially for drug tafamidis, demonstrated decisive advantages in generality, selectivity, efficiency, and atom- and step-economies over traditional methods, even in the cases of low yields. Mechanistically, the radical adducts of TEMPO with ortho-cyclohexa-2,4-dien-1-one radicals rather than the well-recognized cyclohexa-3,5-diene-1,2-diones might serve as intermediates. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

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. HPLC of Formula: 80-46-6

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Alcohol – Wikipedia,
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