Month: December 2022

Issa-Issa, Hanan published the artcileAroma-active compounds, sensory profile, and phenolic composition of Fondilloń, HPLC of Formula: 505-10-2, the main research area is volatile grape aroma; Alicante wines; Aroma extract dilution analysis (AEDA); Gas chromatography-olfactometry (GC-O); Oxidized wines; Phenylethyl alcohol; Solvent-assisted flavor evaporation (SAFE).

The Fondilloń is a wine made from overripe grapes of the Monastrell variety, which is characterized by a high alc. content and a min. barrel ageing of 10 years. The objective of this study was to analyze the Fondilloń volatile composition, key aroma-active compounds, sensory profile and phenolic composition Fifty-four volatile compounds were identified, quantified and classified as alcs., esters, acids, aldehydes, lactones, phenols, hydrocarbons and ketone. From these compounds, 22 aroma-active compounds were identified, with phenylethyl alc., di-Et succinate and Et lactate having the highest flavor dilution factor. The Fondilloń wines were characterized by having high intensity of alc., fruity and toasted odor and flavor notes, and long aftertaste. Besides, 25 phenolic compounds were also identified and quantified; the phenolic acids (gallic, protocatechuic and syringic acids) were the predominant phenolic compounds

Food Chemistry published new progress about Food analysis. 505-10-2 belongs to class alcohols-buliding-blocks, name is 3-(Methylthio)propan-1-ol, and the molecular formula is C4H10OS, HPLC of Formula: 505-10-2.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Xu, Wei published the artcilePhysicochemical characterization of Gleditsia triacanthos galactomannan during deposition and maturation, Synthetic Route of 59-23-4, the main research area is Gleditsia maturation galactomannan rheol physiochem; Galactomannans; Gleditsia triacanthos; M/G ratio; Molecular weight; Viscosity.

Gleditsia triacanthos polysaccharide, known as galactomannan, has not been exploited as a new functional material even though it possesses industrial potential in food and biomedicine. Galactomannans were recovered from the endosperm of seeds (15 wk to 25 wk after flowering) for deposition and maturation anal. These galactomannans were characterized by using NMR (NMR), X-ray diffraction (XRD), and monosaccharide composition anal. (particularly the mannose to galactose ratio) and mol. weight, solubility, and rheol. measurements. The ratio of the three parts in mature seeds was as follows: endosperm (36.67%), hull (34.41%), and embryo (28.92%). The M/G ratio increased from 2.53 to 3.24 between 15 and 23 wk and then decreased to 3.16 in 25 wk, consistent with the trends of rheol. and solubility The mol. weight (1.28 × 106 g/mol) and intrinsic viscosity (882.53 mL/g) reached the maximum at 23 wk and then decreased. Addnl., NMR and XRD showed that the M/G ratio did not change the basic chem. structure but caused slight changes in crystallinity. The purpose of the study was to reveal the changes in galactomannan structure, rheol., and solubility during G. triacanthos galactomannan deposition and maturation to facilitate exploration of its potential industrial applications.

International Journal of Biological Macromolecules published new progress about Embryo, plant. 59-23-4 belongs to class alcohols-buliding-blocks, name is (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, and the molecular formula is C6H12O6, Synthetic Route of 59-23-4.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Pochec, Michal published the artcileInside out Approach to Rotator State in Hydrogen-Bonded System-Experimental and Theoretical Cross-Examination in n-Octanol, Synthetic Route of 111-87-5, the main research area is octanol hydrogen bonded system rotator state; CPMD; IR; NDE; PIMD; classical MD; intermolecular hydrogen bond; melting; n-octanol; premelting; solid state.

The exptl. and theor. description of premelting behavior is one of the most challenging tasks in contemporary material science. In this paper, n-octanol was studied using a multi-method approach to investigate it at macroscopic and mol. levels. The exptl. IR (IR) spectra were collected in the solid state and liquid phase at temperature range from -84°C to -15°C to detect temperature-related indicators of pretransitional phenomena. Next, the nonlinear dielec. effect (NDE) was measured at various temperatures (from -30°C to -15°C) to provide insight into macroscopic effects of premelting. As a result, a two-step mechanism of premelting in n-octanol was established based on exptl. data. It was postulated that it consists of a rotator state formation followed by the surface premelting. In order to shed light onto mol.-level processes, classical mol. dynamics (MD) was performed to investigate the time evolution of the changes in metric parameters as a function of simulation temperature The applied protocol enabled simulations in the solid state as well as in the liquid (the collapse of the ordered crystal structure). The exact mol. motions contributing to the rotator state formation were obtained, revealing an enabling of the rotational freedom of the terminal parts of the chains. The Car-Parrinello mol. dynamics (CPMD) was applied to support and interpret exptl. spectroscopic findings. The vibrational properties of the stretching of OH within the intermol. hydrogen bond were studied using Fourier transformation of the autocorrelation function of both dipole moments and at. velocity. Finally, path integral mol. dynamics (PIMD) was carried out to analyze the quantum effect’s influence on the bridged proton position in the hydrogen bridge. On the basis of the combined exptl. and theor. conclusions, a novel mechanism of the bridged protons dynamics has been postulated-the interlamellar hydrogen bonding pattern, resulting in an addnl. OH stretching band, visible in the solid-state exptl. IR spectra.

International Journal of Molecular Sciences published new progress about Dipole moment. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Synthetic Route of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Ding, Ye published the artcilePredicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields, Safety of n-Octanol, the main research area is drug like mol partition coefficient Drude polarizable force field.

Abstract: The water-octanol partition coefficient is an important physicochem. property for small mol. drug design. Here, we report our participation in the SAMPL6 logP prediction challenge with free energy perturbation (FEP) calculations in the water phase and in the 1-octanol phase using Drude polarizable force fields. Root mean square error (RMSE) and mean absolute error (MAE) of our prediction are equal to 1.85 and 1.25 logP units. The errors are not evenly distributed. Out of eleven SAMPL6 solutes, FEP/Drude performed very badly on three mols. (deviations all larger than 2 logP units) but good on the remaining eight (deviations all less than 1 logP unit). We find while FEP converges well within one nanosecond in water, simulations in 1-octanol need much longer simulation time and possibly more independent runs for sampling. We also find out that 1-octanol, albeit being a non-polar solvent, still polarizes solute mols. and forms stable hydrogen bonds with them. At the end, we attempt to reweight FEP trajectories with QM/Drude calculations and discuss possible caveats in our simulation setup.

Journal of Computer-Aided Molecular Design published new progress about Dipole moment. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Jia, Mengyun published the artcileStructural characteristics and functional properties of soluble dietary fiber from defatted rice bran obtained through Trichoderma viride fermentation, Application of (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, the main research area is Trichoderma fermentation soluble dietary fiber defatted rice bran.

Trichoderma viride was utilized to ferment the defatted rice bran (DRB), and soluble dietary fiber was prepared before and after fermentation, named as B-SDF and F-SDF, resp. Optimum fermentation conditions for yield of F-SDF were determined using response surface methodol. (RSM). The yield of F-SDF was significantly increased from 10.5 (weight/weight, %) to 33.4 (weight/weight, %) under the optimal conditions (inoculum size = 10%, pH = 5.8 and time = 41 h). Fourier transform IR spectroscopy (FTIR) demonstrated that both B-SDF and F-SDF had typical characteristics of the IR spectrum of polysaccharides, and X-ray diffraction (XRD) revealed they were mainly substances of amorphous structure. In addition, F-SDF showed looser structure by SEM (SEM) anal., increased mol. weight by high-performance gel permeation chromatog. (HPGPC) anal., and more complex monosaccharide composition by high-performance anion exchange chromatog. (HPAEC) anal. Furthermore, functional properties anal. showed that F-SDF exhibited higher water-holding capacity (WHC), oil-holding capacity (OHC), water solubility (WS) and cholesterol absorption capacity (CAC) than B-SDF. In summary, the present study suggested that SDF from defatted rice bran obtained through Trichoderma viride fermentation has a higher potential to be used as a functional ingredient in foods.

Food Hydrocolloids published new progress about Dietary fiber. 59-23-4 belongs to class alcohols-buliding-blocks, name is (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, and the molecular formula is C6H12O6, Application of (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Wall, Kayley R. published the artcileGrilling temperature effects on tenderness, juiciness, flavor and volatile aroma compounds of aged ribeye, strip loin, and top sirloin steaks, Category: alcohols-buliding-blocks, the main research area is ribeye strip loin sirloin steak pyrazine tenderness juiciness temperature; Beef; Consumer; Grill; Pyrazine; Tenderness; Volatiles.

Ribeye, top loin, and top sirloin steaks were assigned a grilling temperature setting (177°C, 205°C, or 232°C) and consumer panel, Warner-Bratzler shear force, trained sensory panel, and GC/MS – olfactory analyses were performed. No differences (P > 0.05) in consumer overall, tenderness, juiciness, appearance, and flavor liking were detected among steak type or grill temperature Grill surface temperature had no effect (P > 0.05) on trained panel tenderness scores. Of the volatiles present during an aroma event, pyrazine compounds were most influenced by grill surface temperature The tenderness and juiciness of steaks grilled at differing temperatures were not perceived to be different by consumers; however, grilling temperature impacted the flavor of the final product by generating more pyrazine compounds Steaks in this study likely were too tender to have a grilling effect on tenderness, but selecting different grilling temperatures can be used to vary the amount of browning of steaks and/or to modify aroma volatile compounds

Meat Science published new progress about Dietary fiber. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Gurditta, Harsh published the artcileOptimisation of sweetener and bulking agent levels for the preparation of functional Chhana-murki, Safety of (3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol, the main research area is artificial sweetener bulking agent chhana murki.

A functional Chhana-murki (FCM) was formulated at laboratory scale using different levels of microcrystalline cellulose (MCC): inulin (fiber) blend (1:1), isomalt:lactitol (polyol) blend (1:1), gum arabic and sucralose by response surface methodol. (RSM) and sensory anal. The color and appearance, texture, flavor and overall acceptability scores increased by increasing the fiber level from 5 to 10% (weight/weight) and polyol level from 5 to 15% (weight/weight). The sweetness score increased significantly by increasing the sucralose level from 600 to 800 ppm (weight/weight). The optimized product had 738 ppm sucralose, 10% fiber, 15% polyol and 1.1% gum arabic.

International Journal of Dairy Technology published new progress about Dietary fiber. 64519-82-0 belongs to class alcohols-buliding-blocks, name is (3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol, and the molecular formula is C12H24O11, Safety of (3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Xue, Zihan published the artcileStructure, thermal and rheological properties of different soluble dietary fiber fractions from mushroom Lentinula edodes (Berk.) Pegler residues, Recommanded Product: (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, the main research area is Lentinula soluble dietary fiber fraction structure thermal rheol property.

Four soluble dietary fiber subfractions were obtained via stepwise ethanol precipitation from Lentinula edodes byproducts (LESDF). The mol. weight distributions of these four LESDF subfractions were 6.43 × 107 Da, 6.25 × 106 Da, 1.58 × 105 Da and 2.50 × 104 Da, resp., and they exhibited different surface morphol. properties, particle size distribution, ζ-potential and apparent viscosity. Different structural features of LESDF subfractions were analyzed through monosaccharide composition, FT-IR, periodate oxidation and smith degradations These characteristics affected their thermal (TGA-DSC) properties and the rheol. properties of LESDF-containing doughs. Results indicated that the higher the mol. weight of LESDF products, the greater the loss of dietary fiber weight by degradation Meanwhile, LESDF-3 exhibited the most rheol. benefits and the possible repeating unit were investigated by 1D/2D NMR. It was found that addition of LESDF with medium mol. weight and high branching degree played an important role in improving dough elasticity.

Food Hydrocolloids published new progress about Dietary fiber. 59-23-4 belongs to class alcohols-buliding-blocks, name is (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal, and the molecular formula is C6H12O6, Recommanded Product: (2R,3S,4S,5R)-2,3,4,5,6-Pentahydroxyhexanal.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Wang, Zihao published the artcilePredictive deep learning models for environmental properties: the direct calculation of octanol-water partition coefficients from molecular graphs, Synthetic Route of 111-87-5, the main research area is octanol water partition coefficient deep learning model environmental property.

As an essential environmental property, the octanol-water partition coefficient (KOW) quantifies the lipophilicity of a compound and it could be further employed to predict toxicity. Thus, it is an indispensable factor that should be considered for screening and development of green solvents with respect to unconventional and novel compounds Herein, a deep-learning-assisted predictive model has been developed to accurately and reliably calculate log KOW values for organic compounds An embedding algorithm was specifically established for generating signatures automatically for mol. structures to express structural information and connectivity. Afterwards, the Tree-structured long short-term memory (Tree-LSTM) network was used in conjunction with signature descriptors for automatic feature selection, and it was then coupled with the back-propagation neural network to develop a deep neural network (DNN), which is used for modeling quantity structure-property relationship (QSPR) to predict log KOW. Compared with an authoritative estimation method, the proposed DNN-based QSPR model exhibited better predictive accuracy and greater discriminative power in terms of the structural isomers and stereoisomers. As such, the proposed deep learning approach can act as a promising and intelligent tool for developing environmental property prediction methods for guiding development or screening of green solvents.

Green Chemistry published new progress about Deep learning. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Synthetic Route of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Guan, Qiyuan published the artcileRapid decomposition of epoxy resins via Raman spectrometry in combination with machine learning algorithms, Category: alcohols-buliding-blocks, the main research area is epoxy resins machine learning algorithm BADGE PETMP Raman spectrometry.

Epoxy resins are a group of important materials that have been used everywhere and development of new materials of this kind with optimal mech. properties from either bio-resources or industrial precursors has drawn great focus from scientists and engineers. By reacting different kinds of epoxy adhesives and curatives, massive kinds of epoxy resins with different characteristics are produced. Determination of original mixing ratio of epoxy adhesives and corresponding curatives of their curing products is useful in controlling and examining these materials. Here in this work, we described an efficient method based on Raman spectrometry and machine learning algorithms for rapid molar composition determination of epoxy resins. Original mixing ratio of epoxy adhesives and curatives could be calculated simply via Raman spectra of the products. Raman spectral data scanned during curing procedure was fed to random forest (RF) classification to calculate weights of Raman shift features and reduce data dimensionality, then spectral data of selected features were processed by partial least squares regression (PLSR) for model training and composition ratio determination It turned out that ratio predictions of our model fit well to their actual values, with a coefficient of determination (R2) of 0.9926, and a root mean squared error (RMSE) of 0.0305.

Journal of Bioresources and Bioproducts published new progress about Decomposition. 7575-23-7 belongs to class alcohols-buliding-blocks, name is Pentaerythritol tetra(3-mercaptopropionate), and the molecular formula is C17H28O8S4, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts