Month: October 2022

Dolenc, Darko; Plesnicar, Bozo published the artcile< Abstraction of Iodine from Aromatic Iodides by Alkyl Radicals: Steric and Electronic Effects>, Application of C19H34O2, the main research area is steric electronic effect abstraction iodine aromatic iodides alkyl radical; crystallog aromatic iodide.

Abstraction of the iodine atom from aryl iodides by alkyl radicals takes place in some cases very efficiently despite the unfavorable difference in bond dissociation energies of C-I bonds in alkyl and aryl iodides. The abstraction is most efficient in iodobenzenes, ortho-substituted with bulky groups. The ease of abstraction can be explained by the release of steric strain during the elimination of the iodine atom. The rate of abstraction correlates fairly well with the strain energy, calculated by d. functional theory (DFT) and Hartree-Fock (HF) methods as a difference in the total energy of ortho and para isomers. However, besides the steric bulk, the presence of some other functional groups in an ortho substituent also influences the rate. The stabilization of the transition state, resembling a 9-I-2 iodanyl radical, by electron-withdrawing groups seems to explain a pos. sign of the Hammett ρ value in the radical abstraction of halogen atoms.

Journal of Organic Chemistry published new progress about Abstraction reaction (iodine). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.

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

Yao, Yao; Chen, Kai; Yang, Xingyuan; Li, Jingming; Li, Xuewen published the artcile< Comparative study of the key aromatic compounds of Cabernet Sauvignon wine from the Xinjiang region of China>, Application In Synthesis of 623-50-7 , the main research area is Cabernet Sauvignon wine aromatic compound China; Cabernet Sauvignon wine; GC–MS; Heatmap cluster; Random forest; Sensory analysis; Volatile compounds.

Abstract: To determine the differences in the characteristic volatile compounds between winemaking areas in the Xinjiang region, this study was conducted by sampling Cabernet Sauvignon grapes from four winemaking areas in Xinjiang, named Tianshanbeilu, Yili, Yanqi, and Hami. After undergoing the same alc. fermentation treatment, the wines from the four areas were subjected to GC-MS and sensory anal. The results showed that fifty aromatic compounds (including higher alcs., esters, acids, terpenes, aldehydes/ketones, et al.) were identified and quantified. Interestingly, the terpene and phenylalanine derivative contents of the wines from northern Xinjiang were higher than those from the south. Addnl., four vineyards highly contributed to the development of key volatile compounds in the Xinjiang region. Sensory anal. showed that the wines from northern Xinjiang were impressive with a flowery and fruity aroma and the wines from southern Xinjiang had a stronger wine body and astringency.

Journal of Food Science and Technology (New Delhi, India) published new progress about Acidity (volatile). 623-50-7 belongs to class esters-buliding-blocks, and the molecular formula is C4H8O3, Application In Synthesis of 623-50-7 .

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

Tietze, Ernst; Bayer, Otto published the artcile< Sulfonic acids of pyrene and their derivatives>, Application In Synthesis of 112-63-0, the main research area is .

Pyrene (I) in 6 parts C2Cl4, cooled to 0°, treated with the calculated quantity of ClSO3H in C2Cl4 at 0-5° and stirred 15-20 h. at 10-20°, decomposed with ice-H2O, the C2Cl4 removed by distillation in vacuo, the solution filtered hot and treated with a hot solution of the calculated quantity of Na2SO4, gives 90-2% of Na pyrene-3-sulfonate (II). II (61 g.) in 500 cc. AcOH and 17.5 g. of 80% HNO3, mixed and stirred 12 h. at 15-25°, give a NO2 compound, which is reduced by Fe in AcOH to an NH2 derivative (41 g.), yellow powder, whose aqueous solution shows an intense blue fluorescence; the solution is easily diazotized and couples with R salt to a dull-violet dye. Addition of 202 g. of I to 500 g. H2SO4 (66° Bé) at 0° during 1 h. and allowing the mixture to stand 2 days at 15° give 45 g. I and after addition of NaCl 130 g. III; II (61 g.), added during 30 min. to 400 g. H2SO4 (66°Bé.) at 5-10° and stirred 1 h., gives 42% of di-Na pyrene-3,8-disulfonate (III), yellow powder soluble in H2O with a violet fluorescence. Heating 15 g. III with 38 g. KOH and 115 g. H2O for 6 h. at 260° (internal temperature) and 40 atm. gives 6 g. 3,8-dihydroxypyrene, which is sensitive to the air and was characterized as the di-Ac derivative, m. 222-4°. The mother liquor from III, treated with CaCO3, gives 7 g. of Ca pyrene-3,5-disulfonate (IIIA), the aqueous solution of which shows a pale blue fluorescence; this acid differs from the 3,8-isomer in the much greater solubility of the Na and Ca salts. II (76 g.) in 550 g. H2SO4.H2O at 5-10°, stirred 1 day at 15° poured onto ice, the H2SO4 removed by CaCO3 and neutralized with K2CO3, gives 12-15 g. of di-K mono-Na pyrene-3,5,8-trisulfonate, thick yellow prisms, which shows a strong violet fluorescence in aqueous solution When 924 g. of II are quickly added to 2600 g. H2SO4.H2O at 15-20° and, after cooling, treated with 2400 g. of 65% oleum at 20° and the mixture is stirred for 15 h. at 20°, the H2SO4 removed with CaCO3, the filtrate concentrated to 101., neutralized and treated with 20% NaCl, there results 80% of tetra-Na pyrene-3,5,8,10-tetrasulfonate (IV), a yellow powder; IV can be precipitated directly by addition of NaCl but the yield is lower. IV also results in 70% yield by adding 202 g. I to a mixture of 1300 g. H2SO4.H2O and 300 g. Na2SO4 at 58°, stirring 15 min., cooling to 50-5° and adding 800 g. of 65% oleum during 20 min. NaClO3 and HCl give the known 3,5,8,10-tetrachloropyrene, thus establishing the structure of IV. Refluxing 488 g. IV with 280 g. com. NaOH in 1400 cc. H2O for 18 h., adding 400 cc. com. HCl and neutralizing with HCO2H give on addition of 10% NaCl 340 g. of tri-Na 3-hydroxypyrene-5,8,10-trisulfonate (V), with 1 mol H2O, yellow needles. Heating 61 g. of IV with 610 cc. 22% NH4OH for 18 h. at 200-10° gives 22% of the 3-NH2 analog of V, greenish yellow prisms; the slightly acid solution shows an intense green fluorescence; the NH2 group may be diazotized. 3-Chloropyrene (24 g.) in 130 g. H2SO4.H2O and 30 g. Na2SO4, treated at 50-60° with 80 g. of 65% oleum, gives 41 g. of tri-Na 3-chloropyrene-5,8,10-trisulfonate; the Cl in this salt could not be replaced by NH2 by heating with NH4OH in an autoclave. Addition of 732 g. IV to a melt of 720 g. com. NaOH in 450 cc. H2O at 130° and heating 30 min. at 155°, 20 min. at 165° and 5 min. at 170° give 90% of di-Na 3,5-dihydroxypyrene-8,10-disulfonate (VI), yellow, which shows a green fluorescence in H2O. VI (219 g.) and 2.2 l. 10% H2SO4, heated 12 h. at 140-50°, give 90% (crude) of 3,5-dihydroxypyrene (VII) which, crystallized from AcOH, m. 220° (decomposition) and darkens in the air; di-Ac derivative, m. 154-5°; di-Me ether, m. 177-8°. IV (61 g.) in 450 cc. H2O and 37.5 g. 33% NaOH with 7 g. Zn dust, boiled 7 h., give 29-30 g. of di-Na pyrene-3,5-disulfonate (VIII), which may be purified through IIIA. VIII (40.6 g.) and 110 g. NaOH in 300 cc. H2O, heated 8 h. at 210-20°, give 22 g. of Na 3-hydroxypyrene-5-sulfonate, yellow, the aqueous solution of which shows a strong bluish green fluorescence. Heating VIII with NaOH at 250-60° for 15 h. gives VII. VIII (40.6 g.) and HNO3-H2SO4 at 18° for 20 h. give a 3,5-di-NO2 derivative, which is very soluble in H2O and is reduced to a di-NH2 derivative (27 g.). IV (366 g.) and 360 g. NaOH in 1080 g. H2O, heated 12 h. at 240-50°, give 32% of 3,5,8,10-tetrahydroxypyrene (IX), m. 236-8°; the aqueous solution shows a blue fluorescence; the concentrated H2SO4 solution is yellow with a green fluorescence; IX does not couple with diazo solutions Oxidation of IX with CrO2 gives a black powder. Tetra-Me ether of IX, pale brown, m. 172-3°; it could not be nitrated. Some of these compounds are dyes and the behavior with fabrics is given.

Justus Liebigs Annalen der Chemie published new progress about Dyes. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application In Synthesis of 112-63-0.

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

Brunel, Jeremie; Ledoux, Isabelle; Zyss, Joseph; Blanchard-Desce, Mireille published the artcile< Propeller-shaped molecules with giant off-resonance optical nonlinearities>, Category: esters-buliding-blocks, the main research area is nonlinear optical triphenylbenzene crux preparation.

Propeller-shaped mols. based on a triphenylbenzene crux bearing three oligomeric phenylenevinylene branches were designed. Very large first-order hyperpolarizabilities (up to ‖β‖ = 800 10-30 esu) were obtained while maintaining wide transparency in the visible region by taking advantage and boosting of intramol. charge transfer between the center and the periphery.

Chemical Communications (Cambridge, United Kingdom) published new progress about Nonlinear optical materials. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Category: esters-buliding-blocks.

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

Alsowayigh, Marwah M.; Timco, Grigore A.; Borilovic, Ivana; Alanazi, Abdulaziz; Vitorica-yrezabal, Inigo J.; Whitehead, George F. S.; McNaughter, Paul D.; Tuna, Floriana; O’Brien, Paul; Winpenny, Richard E. P.; Lewis, David J.; Collison, David published the artcile< Heterometallic 3d-4f Complexes as Air-Stable Molecular Precursors in Low Temperature Syntheses of Stoichiometric Rare-Earth Orthoferrite Powders>, Application In Synthesis of 112-63-0, the main research area is heterometallic lanthanum gadolinium orthoferrite preparation crystal mol structure thermolysis.

Four 3d-4f heteropolymetallic complexes [Fe2Ln2((OCH2)3CR)2(O2CtBu)6(H2O)4] (where Ln = La (1 and 2) and Gd (3 and 4); and R = Me (1 and 3) and Et (2 and 4)) are synthesized and analyzed using elemental anal., Fourier transform IR spectroscopy (FT-IR), thermogravimetric anal. (TGA) and SQUID magnetometry. Crystal structures are obtained for both Me derivatives and show that the complexes are isostructural and adopt a defective dicubane topol. The four heavy metals are connected with two alkoxide bridges. These four precursors are used as single-source precursors to prepare rare-earth orthoferrite pervoskites of the form LnFeO3. Thermal decomposition in a ceramic boat in a tube furnace gives orthorhombic LnFeO3 powders using optimized temperatures and decomposition times: LaFeO3 formed at 650° over 30 min, whereas GdFeO3 formed at 750° over 18 h. These materials are structurally characterized using powder x-ray diffraction, Raman spectroscopy, SEM, energy-dispersive x-ray map spectroscopy, and SQUID magnetometry. EDX spectroscopy mapping reveals a homogeneous spatial distribution of elements for all four materials consistent with LnFeO3. Magnetic measurements on complexes 1-4 confirms the presence of weak antiferromagnetic coupling between the central Fe(III) ions of the clusters and negligible ferromagnetic interaction with peripheral Gd(III) ions in 3 and 4. Zero field cooled (ZFC) and field-cooled (FC) measurements of magnetization of LaFeO3 and GdFeO3 in the solid state suggests that both materials are ferromagnetic, and both materials show open magnetic hysteresis loops at 5 and 300 K, with Msat higher than previously reported for these as nanomaterials. We conclude that this is a new and facile low temperature route to these important magnetic materials that is potentially universal limited only by what metals can be programmed into the precursor complexes. Novel heterometallic 3d-4f complexes are reported, and their use as air stable mol. precursors for the synthesis of solid state rare earth orthoferrites (LnFeO3) is explored.

Inorganic Chemistry published new progress about Antiferromagnetic exchange. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application In Synthesis of 112-63-0.

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

Shugaev, A. G.; Butsanets, P. A.; Shugaeva, N. A. published the artcile< Effect of High Temperature on Oxidation of NAD-Dependent Substrates and Alternative Oxidase Activity in Mitochondria of Lupine Cotyledons>, Category: esters-buliding-blocks, the main research area is NAD oxidation temperature alternative oxidase mitochondria Lupine.

Isolated mitochondria from lupine (Lupinus angustifolius L.) cotyledons were used to study the effect of temperature in the range of 20-40°C on oxidation of malate and other NAD-dependent respiratory substrates as well as on the activity of alternative CN-resistant oxidase. The metabolic responses of mitochondria to heat treatment analyzed in vitro were compared with metabolic activities of organelles isolated from seedlings exposed to elevated temperature in vivo. Mild warming of the incubation medium (20-30°C) accelerated oxygen uptake by mitochondria during malate oxidation in the presence of glutamate in the active phosphorylating state (state 3) and, to a lesser extent, in the state 4 (in the absence of ADP). The enhancement of mitochondrial respiration at increasing temperature in this range was entirely due to the activation of the cytochrome pathway in electron-transport chain (ETC). At temperatures of 35-40°C, an appreciable inhibition of the alternative respiration pathway was observed The successive additions of ADP during malate oxidation under hyperthermia (35-40°C) caused the improvement (phenomenon of conditioning) of oxidative phosphorylation parameters. After the second addition of 100-200μM ADP, the rate of substrate oxidation in state 3 and the respiratory control ratio (RCR) increased significantly. Similar changes in mitochondrial respiration under hyperthermia were found upon oxidation of other NAD-dependent substrates, but they did not occur during succinate oxidation catalyzed by ETC complex II. In mitochondria isolated from cotyledons of lupine seedlings that were exposed in vivo to high temperature (35°C for 12 h), the malate oxidation at 25 or 35°C was also characterized by a sharp decrease in RCR and the state 3 rate after the first addition of ADP, but these parameters were restored during several cycles of phosphorylation. Oxidation of malate and other NAD-dependent substrates catalyzed by complex I after heating of mitochondria at 40°C in the presence of 10 mM MgCl2 was substantially inhibited and was carried out by rotenone-insensitive NADH dehydrogenases. The results suggest that the suppressed oxidation of NAD-dependent substrates in lupine cotyledon mitochondria at high temperature is probably due to the reversible transformation of complex I from the active to the deactivated form (A/D transition). Possible physiol. significance of such regulatory changes in plant respiration in response to adverse environmental conditions is discussed.

Russian Journal of Plant Physiology published new progress about Cotyledon. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Category: esters-buliding-blocks.

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

Katoh, H.; Ishida, T.; Kuwata, Shinichi; Kiniwa, H. published the artcile< Optical resolution of 2-hydroxy acids by high-performance ligand exchange chromatography>, Computed Properties of 112-63-0, the main research area is ligand exchange HPLC hydroxy acid; hydroxy carboxylic acid resolution HPLC; iron reagent amino hydroxy acid distinction; liquid chromatog resolution amino hydroxy acid; beverage analysis amino hydroxy acid; octylalanine chiral phase HPLC resolution.

Using an MCI GEL CRS10W column, which was packed with octadecyl silica coated with N,N-dioctyl-L-alanine, optical resolution of 2-hydroxy acids was performed by ligand-exchange HPLC. The optical resolution of mandelic acid derivatives and C2 to C5 2-hydroxy acids was carried without any pretreatment. The MCI GEL CRS10W column could resolve amino acids and 2-hydroxy acids. For their selective detection, a post-column method was employed in which the specific color reaction of 2-hydroxy acids with iron(III) ion was utilized. For the anal. of beverages, in which amino acids and 2-hydroxy acids often coexist, the present method was effective in distinguishing between these enantiomers.

Chromatographia published new progress about Amino acids Role: BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Computed Properties of 112-63-0.

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

Chen, Zhi-Min; Yang, Bin-Miao; Chen, Zhi-Hua; Zhang, Qing-Wei; Wang, Min; Tu, Yong-Qiang published the artcile< Organocatalytic Asymmetric Fluorination/Semipinacol Rearrangement: An Efficient Approach to Chiral β-Fluoroketones>, Reference of 112-63-0, the main research area is chiral fluoro ketone preparation; oxa allylic alc preparation asym fluorination semipinacol rearrangement; cinchona alkaloid catalyst asym fluorination semipinacol rearrangement.

Fluorination/semipinacol rearrangement of 2-oxa allylic alcs. was catalyzed by cinchona-alkaloid derivatives in an asym. manner. E.g., in presence of ((DHQD)2PYR), K2CO3, and NFSI in ClCH2CH2Cl, fluorination/semipinacol rearrangement of alc. (I) gave 56% β-fluoro ketone (S,S)-II (93% ee). Use of the catalyst ((DHQ)2PYR) in this reaction gave ent-II.

Chemistry – A European Journal published new progress about Allylic alcohols Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Reference of 112-63-0.

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

Li, Zhimao; Li, Yingchun; He, Maoyong; Wang, Wensheng; Li, Jie published the artcile< Effects of the species of crosslinking reagents on the structures and properties of biodegradable poly (butanediol sebacate-butanediol terephthalate) copolyester>, Synthetic Route of 112-63-0, the main research area is polybutylene sebacate terephthalate crosslinking agent esterification polycondensation; mech thermal property.

In the present study, poly(butylene sebacate-co-terephthalate)s having different crosslinking reagents were synthesized with a random distribution by a two-step esterification and one-step polycondensation process. In detail, the using crosslinking agents were included trimethylolethane (TME), trimethylolpropane, tris(hydroxymethyl)aminoethane, glycerol (GL). Particularly, CS refers to a sample with no crosslinking agent added. The copolyester with TME was the least crystalline sample, and the melting peaks of all copolyesters corresponding to both, sebacate and terephthalate-rich phases were still observable in second calorimetric heating runs. These copolyesters were associated with interesting thermal and mech. properties. The m.ps. of all samples were higher than 118°C and the puncture resistance and tensile strength of GL, the tear strength of TME, and the Young’s modulus of all samples have been improved. Enzymic degradability was assessed and the effect of composition and crystallinity on the degradation rate was investigated. The copolyester adding GL appears as a highly promising biodegradable material since it showed a significant weight loss during exposure to all selected degradation media. In brief, the improvement of PBSeT’s puncture resistance, tear strength, and degradation performance is extremely important for the development and promotion of degradable foam, film, and elastomer materials.

Journal of Applied Polymer Science published new progress about Breaking strength. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Synthetic Route of 112-63-0.

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

Steiner, Margaret C.; Gibson, Keylie M.; Crandall, Keith A. published the artcile< Drug resistance prediction using deep learning techniques on HIV-1 sequence data>, Product Details of C19H34O2, the main research area is antiHIV drug resistance deep learning HIV infection; HIV; HIV drug resistance; antiretroviral therapy; deep learning; machine learning; neural networks.

The fast replication rate and lack of repair mechanisms of human immunodeficiency virus (HIV) contribute to its high mutation frequency, with some mutations resulting in the evolution of resistance to antiretroviral therapies (ART). As such, studying HIV drug resistance allows for real-time evaluation of evolutionary mechanisms. Characterizing the biol. process of drug resistance is also critically important for sustained effectiveness of ART. Investigating the link between “”black box”” deep learning methods applied to this problem and evolutionary principles governing drug resistance has been overlooked to date. Here, we utilized publicly available HIV-1 sequence data and drug resistance assay results for 18 ART drugs to evaluate the performance of three architectures (multilayer perceptron, bidirectional recurrent neural network, and convolutional neural network) for drug resistance prediction, jointly with biol. anal. We identified convolutional neural networks as the best performing architecture and displayed a correspondence between the importance of biol. relevant features in the classifier and overall performance. Our results suggest that the high classification performance of deep learning models is indeed dependent on drug resistance mutations (DRMs). These models heavily weighted several features that are not known DRM locations, indicating the utility of model interpretability to address causal relationships in viral genotype-phenotype data.

Viruses published new progress about Anti-HIV agents. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Product Details of C19H34O2.

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