Tag: M.W=150-200

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

Ma, Pan published the artcileMARS 2: A computational tool to resolve and extract features from large-scale GC-MS datasets, Application of Methyl octanoate, the main research area is MARS computational tool resolve extract GC MS dataset.

MARS (MS-Assisted Resolution of Signal) is a computational tool for feature extraction using multivariate curve resolution approaches. However, it is time-consuming for large-scale GC-MS datasets and sensitive to the component number estimation Here we introduce MARS 2 with substantial improvements to overcome these limitations. Reverse matching (RM) and principal component optimization-iterative transformation target factor anal. (PCO-ITTFA) are developed to reduce the time for locating peak regions and determine the correct component number for resolving optimal features. The greatest strength of MARS 2 is “”resolve once, extract anywhere””. It means that mass spectra of each component were needed to resolve from only one profile. Then, chromatog. features can be extracted automatically from hundreds of other profiles with the assistance from the resolved mass spectra. To evaluate its performance, plasma datasets and fatty acid standard mixtures were processed by MARS 2, AMDIS, ADAP-GC 3.0, eRah and MS-DIAL. Amino acid standard mixtures were analyzed by MARS 2 for calibration. Results show that MARS 2 can achieve better performance in both qual. and quant. anal.

Chemometrics and Intelligent Laboratory Systems published new progress about Extraction. 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

Braun, Norbert A. published the artcileJasminum grandiflorum: Influence of Flower Processing and Geographic Origin on Flower Absolute Composition, Product Details of C9H10O2, the main research area is Jasminum grandiflorum flower absolute composition geog origin processing.

Five Jasminum grandiflorum flower absolutes harvested as flower buds and processed in the ”J. sambac-way” in different locations in the southern Indian state of Tamil Nadu were analyzed using gas chromatog. (GC) and GC-mass spectrometry. These absolutes were compared with 5 com. Indian J. grandiflorum flower absolutes manufactured in the traditional ”J. grandiflorum-way” from open flowers. Focus was placed on 42 key ingredients to investigate the influence of such a flower processing on the absolute composition Our study established olfactive and composition differences of such absolutes produced via the ”J. sambac-way”. In addition, geog. variations in this species were analyzed by comparing 5 com. Indian J. grandiflorum flower absolutes with absolutes from Egypt and Morocco, resp. A composition range of the absolutes was established for the 3 main J. grandiflorum flower grower countries using a total of 14 com. samples. The 12 main ingredients in the absolutes showed variations between 4.3% and 89.7%.

Natural Product Communications published new progress about Extraction. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Product Details of C9H10O2.

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

Jin, Xinyu published the artcileDeveloping an authentication approach using SPME-GC-IRMS based on compound-specific δ13C analysis of six typical volatiles in wine, Name: Ethyl octanoate, the main research area is GC IRMS volatile wine extraction.

An anal. method using gas chromatog. isotope ratio mass spectrometry (GC-IRMS) combined with solid phase micro-extraction (SPME) was developed to measure the δ13C values of six typical volatiles commonly occurring in wine (isoamyl acetate, 2-octanone, limonene, 2-phenylethanol, Et octanoate and Et decanoate) for the first time. SPME selected with a divinylbenzene/carboxen/polydimethylsiloxane fiber was combined with the GC-IRMS for pretreatment optimization. The optimized SPME parameters of extraction time, extraction temperature and salt concentration were 40 min, 40 °C and 10%, resp. The δ13C values measured by SPME-GC-IRMS were in good agreement with those measured via elemental analyzer (EA)-IRMS and GC-IRMS. The differences range from 0.02 to 0.44‰ with EA-IRMS and from 0 to 0.28‰ with GC-IRMS, indicating the high accuracy of the method. This newly established method measured the precision within 0.30‰ and was successfully validated to discriminate imported real wine samples with identical label but amazing price differences from different importers.

Food Quality and Safety published new progress about Extraction. 106-32-1 belongs to class esters-buliding-blocks, name is Ethyl octanoate, and the molecular formula is C10H20O2, Name: Ethyl octanoate.

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

Zhang, Tengxun published the artcileGenome-wide identification, characterization, expression and enzyme activity analysis of coniferyl alcohol acetyltransferase genes involved in eugenol biosynthesis in Prunus mume, Application of Benzyl acetate, the main research area is Prunus mume CFAT1 gene petal stamen eugenol biosynthesis.

Prunus mume, a traditional Chinese flower, is the only species of Prunus known to produce a strong floral fragrance, of which eugenol is one of the principal components. To explore the mol. mechanism of eugenol biosynthesis in P. mume, patterns of dynamic, spatial and temporal variation in eugenol were analyzed using GC-MS. Coniferyl alc. acetyltransferase (CFAT), a member of the BAHD acyltransferase family, catalyzes the substrate of coniferyl alc. to coniferyl acetate, which is an important substrate for synthesizing eugenol. In a genome-wide anal., we found 90 PmBAHD genes that were phylogenetically clustered into five major groups with motif compositions relatively conserved in each cluster. The phylogenetic tree showed that the PmBAHD67-70 proteins were close to the functional CFATs identified in other species, indicating that these four proteins might function as CFATs. In this work, 2 PmCFAT genes, named PmCFAT1 and PmCFAT2, were cloned from P. mume ‘Sanlunyudie’, which has a strong fragrance. Multiple sequences indicated that PmCFAT1 contained two conserved domains, HxxxD and DFGWG, whereas DFGWG in PmCFAT2 was changed to DFGFG. The expression levels of PmCFAT1 and PmCFAT2 were examined in different flower organs and during the flowering stages of P. mume ‘Sanlunyudie’. The results showed that PmCFAT1 was highly expressed in petals and stamens, and this expression increased from the budding stage to the full bloom stage and decreased in the withering stage, consistent with the patterns of eugenol synthesis and emission. However, the peak of gene expression appeared earlier than those of eugenol synthesis and emission. In addition, the expression level of PmCFAT2 was higher in pistils and sepals than in other organs and decreased from the budding stage to the blooming stage and then increased in the withering stage, which was not consistent with eugenol synthesis. Subcellular localization anal. indicated that PmCFAT1 and PmCFAT2 were located in the cytoplasm and nucleus, while enzyme activity assays showed that PmCFAT1 is involved in eugenol biosynthesis in vitro. Overall, the results suggested that PmCFAT1, but not PmCFAT2, contributed to eugenol synthesis in P. mume.

PLoS One published new progress about Flower bud. 140-11-4 belongs to class esters-buliding-blocks, name is Benzyl acetate, and the molecular formula is C9H10O2, Application of Benzyl acetate.

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

Parlow, John J. published the artcileSynthesis of pyrazolecarbonylaminopyridinecarboxamides as herbicides, Category: esters-buliding-blocks, the main research area is pyridinecarboxamide pyrazolecarboxamide preparation herbicide; pyrazolecarboxamidopyridinecarboxamide preparation herbicide.

Target compounds from a herbicide lead area, pyrazolecarboxamides, were selected and synthesized. These targets were chosen based on structural similarities with other known bleaching herbicides and the structure activity relationship previously established with analogs of one of the lead compounds Syntheses of the three target compounds I (X, R = C, MeO; N, MeO; N, H) were accomplished, two of which involved various transformations and regioselective additions with a pyridine nucleus to afford novel pyridine derivatives I were tested in whole plant assays with the herbicidal data reported.

Journal of Heterocyclic Chemistry published new progress about Herbicides. 217314-47-1 belongs to class esters-buliding-blocks, name is Methyl 3-amino-5-methoxybenzoate, and the molecular formula is C9H11NO3, Category: esters-buliding-blocks.

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