Tag: M.W=150-200

Chelladorai, Prabhu published the artcileThe potential impact of unsaturation degree of the biodiesels obtained from beverage and food processing biomass streams on the performance, combustion and emission characteristics in a single-cylinder CI engine, Application of Methyl octanoate, the main research area is biodiesel beverage food processing biomass combustion emission CI engine; Combustion and kinetics; Compression ignition engine; Grapeseed biodiesel; Unsaturation; Wheat germ biodiesel; Wheat milling by-product; Winery waste.

The purpose of this study is to exptl. investigate the effect of unsaturation of the biodiesels obtained from grapeseed oil, wheat germ oil and coconut oil (reference fuel) for compression ignition (CI) engine application. Fatty acid profile anal. and physio-chem. properties were determined by standard test procedures. Engine testing was carried out in a 5.2-kW single-cylinder CI engine and the combustion, performance and emission characteristics were analyzed. The effect of fuel property variation and the combustion reaction kinetics due to unsaturation difference have been discussed. The maximum brake thermal efficiency at full load for diesel was found to be 32.3% followed by 31.3%, 30.2% and 27.4%, resp., for coconut biodiesel (CBD), grapeseed biodiesel (GSBD) and wheat germ biodiesel (WGBD). Maximum heat release rate as observed for diesel, CBD, GSBD and WGBD are 63.2 J/°CA 60.7 J/°CA and 59 J/°CA and 43.4 J/°CA resp. The brake-specific NO emission at full load is higher for CBD followed by GSBD, WGBD and diesel having values of 9.23 g/kWh, 8.91 g/kWh, 8.21 g/kWh and 7.6 g/kWh resp. Conversely, the smoke emission is lower for CBD compared to the other tested fuels.

Environmental Science and Pollution Research published new progress about Beverages. 111-11-5 belongs to class esters-buliding-blocks, name is Methyl octanoate, and the molecular formula is C9H18O2, Application of Methyl octanoate.

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

Chitarrini, Giulia published the artcileVolatile profile of mead fermenting blossom honey and honeydew honey with or without Ribes nigrum, Recommanded Product: Ethyl nonanoate, the main research area is Ribes nigrum mead fermenting blossom honeydew honey volatile profile; black currant; fermentation; gas chromatography-mass spectrometry; honey.

Mead is a not very diffused alc. beverage and is obtained by fermentation of honey and water. Despite its very long tradition, little information is available on the relation between the ingredient used during fermentation and the aromatic characteristics of the fermented beverage outcome. In order to provide further information, multi-floral blossom honey and a forest honeydew honey with and without the addition of black currant during fermentation were used to prepare four different honey wines to be compared for their volatile organic compound content. Fermentation was monitored, and the total phenolic content (Folin-Ciocalteu), volatile organic compounds (HS-SPME-GC-MS), together with a sensory evaluation on the overall quality (44 nontrained panelists) were measured for all products at the end of fermentation A higher total phenolic content resulted in honeydew honey meads, as well as the correspondent honey wine prepared with black currant. A total of 46 volatile organic compounds for pre-fermentation samples and 62 for post-fermentation samples were identified belonging to higher alcs., organic acids, esters, and terpenes. The sensory anal. showed that the difference in meads made from blossom honey and honeydew honey was perceptible by the panelists with a general greater appreciation for the traditional blossom honey mead. These results demonstrated the influences of different components in meads, in particular, the influence of honey quality. However, further studies are needed to establish the relationship between the chem. profile and mead flavor perception.

Molecules published new progress about Beverages. 123-29-5 belongs to class esters-buliding-blocks, name is Ethyl nonanoate, and the molecular formula is C11H22O2, Recommanded Product: Ethyl nonanoate.

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

Roozitalab, Atefeh published the artcileA comparative study on pomegranate juice concentration by osmotic distillation and thermal evaporation processes, Related Products of esters-buliding-blocks, the main research area is Punica juice concentration osmotic distillation thermal evaporation process.

A comparative study was performed on the concentration of pomegranate juice by the osmotic distillation (OD) and thermal evaporation processes. Nanofibrous polyether-block-amid (PEBA) membrane was prepared by the electrospinning technique, and the influence of operating parameters on the performance of the OD process was studied. The exptl. results indicated that an increase in the temperature difference led to higher water flux, while a higher feed temperature resulted in undesirable color changes in the concentrate product. A comparison between the OD and evaporation processes revealed that the OD concentrate product had better quality than the evaporation product in terms of aroma and phenolic compounds retention. Furthermore, an economic anal. was performed by COMFAR III software to compare the OD and evaporation processes for the concentration of the pomegranate juice. It was also found that both OD and evaporation processes were feasible, although the evaporation process was more favorable in terms of the economic efficiency.

Korean Journal of Chemical Engineering published new progress about Beverages. 123-29-5 belongs to class esters-buliding-blocks, name is Ethyl nonanoate, and the molecular formula is C11H22O2, Related Products of esters-buliding-blocks.

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

Guimaraes, Jonas T. published the artcileEffect of high-intensity ultrasound on the nutritional profile and volatile compounds of a prebiotic soursop whey beverage, Safety of Methyl octanoate, the main research area is prebiotics soursop whey beverage nutritional profile; volatile compound high intensity ultrasound; Anti-hypertensive activity; Bioactive compounds; Emerging technology; Functional food; Non-thermal processing.

This study evaluated the nutritional profile and volatile compounds present in a novel prebiotic (inulin) soursop whey beverage, due to the effects of high-intensity ultrasound (HIUS). The prebiotic soursop whey beverage was produced and processed by non-thermal high-intensity ultrasound varying the power (0, 200, 400 and 600 W) and by high-temperature short time (72 °C for 15 s) thermal treatment. Total acidity, pH, ascorbic acid content, total phenolics compounds content, antioxidant activity, hypertensive activity, fatty acid profile, volatile organic compounds, macro and micro minerals, as well as the heavy metals in these products, were analyzed. Overall, the HIUS technol. induced some pos. changes in the nutritional profile of the soursop whey beverage including beneficial effects, e.g., increase of phenolic content, improvement of the antioxidant and anti-hypertensive activity and reduction of undesired minerals. Although some neg. changes, such as degradation of the ascorbic acid, decrease of some minerals and production of certain volatile compounds were found, the beneficial effects were prominent, thus, opening new opportunities to develop healthy functional beverages.

Ultrasonics Sonochemistry published new progress about Beverages. 111-11-5 belongs to class esters-buliding-blocks, name is Methyl octanoate, and the molecular formula is C9H18O2, Safety of Methyl octanoate.

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

Bradford, Shanshan Y. C. published the artcileTemperature artifacts in protein structures bias ligand-binding predictions, Recommanded Product: Benzyl acetate, the main research area is temperature artifacts ligand binding prediction protein structure.

X-ray crystallog. is the gold standard to resolve conformational ensembles that are significant for protein function, ligand discovery, and computational methods development. However, relevant conformational states may be missed at common cryogenic (cryo) data-collection temperatures but can be populated at room temperature To assess the impact of temperature on making structural and computational discoveries, we systematically investigated protein conformational changes in response to temperature and ligand binding in a structural and computational workhorse, the T4 lysozyme L99A cavity. Despite decades of work on this protein, shifting to RT reveals new global and local structural changes. These include uncovering an apo helix conformation that is hidden at cryo but relevant for ligand binding, and altered side chain and ligand conformations. To evaluate the impact of temperature-induced protein and ligand changes on the utility of structural information in computation, we evaluated how temperature can mislead computational methods that employ cryo structures for validation. We find that when comparing simulated structures just to exptl. cryo structures, hidden successes and failures often go unnoticed. When using structural information in ligand binding predictions, both coarse docking and rigorous binding free energy calculations are influenced by temperature effects. The trend that cryo artifacts limit the utility of structures for computation holds across five distinct protein classes. Our results suggest caution when consulting cryogenic structural data alone, as temperature artifacts can conceal errors and prevent successful computational predictions, which can mislead the development and application of computational methods in discovering bioactive mols.

Chemical Science published new progress about Algorithm. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Recommanded Product: Benzyl acetate.

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

Perez-Sanz, Fernando published the artcilegcProfileMakeR: an R package for automatic classification of constitutive and non-constitutive metabolites, Recommanded Product: Benzyl acetate, the main research area is gcProfileMakeR package automatic classification constitutive metabolites; R package; automatic classification; circadian clock; constitutive metabolome; floral organ identity; gcProfileMakeR; machine learning; non-constitutive metabolome.

Metabolomes comprise constitutive and non-constitutive metabolites produced due to physiol., genetic or environmental effects. However, finding constitutive metabolites and non-constitutive metabolites in large datasets is tech. challenging. We developed gcProfileMakeR, an R package using standard Excel output files from an Agilent Chemstation GC-MS for automatic data anal. using CAS numbers gcProfileMakeR has two filters for data preprocessing removing contaminants and low-quality peaks. The first function NormalizeWithinFiles, samples assigning retention times to CAS. The second function NormalizeBetweenFiles, reaches a consensus between files where compounds in close retention times are grouped together. The third function getGroups, establishes what is considered as Constitutive Profile, Non-constitutive by Frequency i.e., not present in all samples and Non-constitutive by Quality. Can be plotted with the plotGroup function. We used it to analyze floral scent emissions in four snapdragon genotypes. These included a wild type, Deficiens nicotianoides and compacta affecting floral identity and RNAi:AmLHY targeting a circadian clock gene. We identified differences in scent constitutive and non-constitutive profiles as well as in timing of emission. gcProfileMakeR is a very useful tool to define constitutive and non-constitutive scent profiles. It also allows to analyze genotypes and circadian datasets to identify differing metabolites.

Metabolites published new progress about Algorithm. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Recommanded Product: Benzyl acetate.

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

Hosseini, Sayed Mostafa published the artcileMolecular thermodynamic modeling of surface tensions of some fatty acid esters and biodiesels, Name: Methyl octanoate, the main research area is mol thermodn surface tension fatty acid ester biodiesel.

This work addresses the mol. thermodn. and artificial neural network (ANN) modeling of surface tensions of several fatty acid esters and biodiesels. Two biodiesels were considered as pure fluid and the other as a binary mixture The mol. thermodn. model is based on the statistical mech. expression according to Fowler-Kirkwood-Buff approximation Regarding this, contributions to surface tension from the hard-chain repulsions, Lennard-Jones dispersion forces, and dipolar interactions were considered and assumed to be additive in the model development. The mol. thermodn. model used three mol. parameters reflecting the hard-core diameter, dispersive energy and segment number as well as the liquid densities for which the values were predicted from perturbed Yukawa-chain equation of state. Further, the model used dipole moment as an adjustable parameter for the accurate calculation of surface tensions. The model could predict 149 surface tension data points for 9 FAEs and 3 biodiesels in 268.6-393 K range with the average absolute relative deviation (AARD) of 1.82%. The degree of accuracy of proposed model has also been compared with some empirical equations. Concerning ANN modeling, a network comprising two hidden layers and 9 neurons for each layer has been trained, according to the constructive approach. The result of the training was quite good, the AARD of the pure fluid dataset of 137 points was found to be 0.44%.

Journal of Molecular Liquids published new progress about Algorithm. 111-11-5 belongs to class esters-buliding-blocks, name is Methyl octanoate, and the molecular formula is C9H18O2, Name: Methyl octanoate.

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

Tan, Tian published the artcilePrediction of infinite-dilution activity coefficients with neural collaborative filtering, Synthetic Route of 140-11-4, the main research area is prediction infinite dilution activity coefficient neural collaborative filtering.

Accurate prediction of infinite dilution activity coefficient (γ∞) for phase equilibrium and process design is crucial. In this work, an exptl. γ∞ dataset containing 295 solutes and 407 solvents (21,048 points) is obtained through data integrating, cleaning, and filtering. The dataset is arranged as a sparse matrix with solutes and solvents as columns and rows, resp. Neural collaborative filtering (NCF), a modern matrix completion technique based on deep learning, is proposed to fully fill in the γ∞ matrix. Ten-fold cross-validation is performed on the collected dataset to test the effectiveness of the proposed NCF, proving that NCF outperforms the state-of-the-art phys. model and previous machine learning model. The completed γ∞ matrix makes solvent screening and extension of UNIFAC parameters possible. Taking two typical hard-to-sep. systems (benzene/cyclohexane and Me cyclopentane/n-hexane mixtures) as examples, the NCF-developed database provides high-throughput screening for separation systems in terms of solvent selectivity and capacity.

AIChE Journal published new progress about Algorithm. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Synthetic Route of 140-11-4.

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

Li, Guangchen published the artcileHighly Chemoselective, Transition-Metal-Free Transamidation of Unactivated Amides and Direct Amidation of Alkyl Esters by N-C/O-C Cleavage, Category: esters-buliding-blocks, the main research area is chemoselective transamidation unactivated amide amidation alkyl ester.

The amide bond is one of the most fundamental functional groups in chem. and biol. and plays a central role in numerous processes harnessed to streamline the synthesis of key pharmaceutical and industrial mols. Although the synthesis of amides is one of the most frequently performed reactions by academic and industrial scientists, the direct transamidation of tertiary amides is challenging due to unfavorable kinetic and thermodn. contributions of the process. Herein, we report the first general, mild, and highly chemoselective method for transamidation of unactivated tertiary amides by a direct acyl N-C bond cleavage with non-nucleophilic amines. This operationally simple method is performed in the absence of transition metals and operates under unusually mild reaction conditions. In this context, we further describe the direct amidation of abundant alkyl esters to afford amide bonds with exquisite selectivity by acyl C-O bond cleavage. The utility of this process is showcased by a broad scope of the method, including various sensitive functional groups, late-stage modification, and the synthesis of drug mols. (>80 examples). Remarkable selectivity toward different functional groups and within different amide and ester electrophiles that is not feasible using existing methods was observed Extensive exptl. and computational studies were conducted to provide insight into the mechanism and the origins of high selectivity. We further present a series of guidelines to predict the reactivity of amides and esters in the synthesis of valuable amide bonds by this user-friendly process. In light of the importance of the amide bond in organic synthesis and major practical advantages of this method, the study opens up new opportunities in the synthesis of pivotal amide bonds in a broad range of chem. contexts.

Journal of the American Chemical Society published new progress about Amidation. 110-42-9 belongs to class esters-buliding-blocks, name is Methyl decanoate, and the molecular formula is C11H22O2, Category: esters-buliding-blocks.

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

Biswas, Animesh published the artcileAcyl Donor Intermediates in N-Heterocyclic Carbene Catalysis: Acyl Azolium or Azolium Enolate?, Recommanded Product: Benzyl acetate, the main research area is acyl azolium enolate intermediate nitrogen heterocyclic carbene reaction mechanism; N-heterocyclic carbenes; X-ray diffraction; esters; reaction mechanisms; structure elucidation.

Azolium enolates and acyl azolium cations have been proposed as intermediates in numerous N-heterocyclic carbene (NHC) catalyzed transformations. Acetyl azolium enolates were generated from the reaction of 2-propenyl acetate with both saturated (SIPr) and aromatic (IPr) NHCs, isolated, and characterized (NMR, XRD). Protonation with triflic acid gave the corresponding acetyl azolium triflates which were isolated and characterized (NMR, XRD). Acyl azolium cations have been proposed as immediate precursors of the ester product, for example, in the redox esterification of α,β-enals. Studies with d3-acetyl azolium triflate suggest that ester formation originates instead from an azolium enolate intermediate. Furthermore, the acetyl azolium enolate selectively reacted with alc. nucleophiles in the presence of amines. While the acetyl azolium cation did not react with alcs., an ester-selective reaction was induced by addition of base, by intermediate formation of the acetyl azolium enolate.

Angewandte Chemie, International Edition published new progress about Amidation. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Recommanded Product: Benzyl acetate.

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