Tag: M.W=50-100

Wang, Xiaojun published the artcileCharacterization of key odor-active compounds in commercial high-salt liquid-state soy sauce by switchable GC/GC x GC-olfactometry-MS and sensory evaluation, Category: alcohols-buliding-blocks, the main research area is Soy sauce Odor Sensory evaluation; Aroma extract dilution analysis (AEDA); Odor-active compounds; Sensory evaluation; Soy sauce; Switchable GC/GC × GC–olfactometry–mass spectrometry (SGC/GC(2)-O-MS).

Activity of odor compounds of soy sauces has not been fully determined so far. Herein, a new switchable GC/GC x GC-olfactometry-mass spectrometry system for simultaneous GC x GC-MS anal. and sniffing of each odor-active substance through a single injection was used for the aroma extract dilution anal. of five regular high-salt liquid-state soy sauces (HLS). Methional, maltol, guaiacol, 4-ethylguaiacol, 2-acetylpyrrole, 2-acetylfuran, 2-phenylethanol, and 4-hydroxy-2,5-dimethyl-3(2H)-furanone showed high flavor dilution (FD) factors. The FD factors of all odor-active compounds in different odor attributes were summed up (score) to evaluate the odor characteristics of the samples. Cooked potato-like odor was the most important characteristic. The difference in the odor characteristics were mainly reflected in the balance of caramel-like/sweet, roasted/roasted nut-like, spicy/burnt, and unpleasant odor intensity; the fruity odor intensity was the weakest. This study will provide a better understanding of the odor characteristics and key odor-active compounds in Chinese regular com. HLS.

Food Chemistry published new progress about Fermentation. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Huang, Daniel published the artcileGeometry meta-optimization, Application of 3-Pentanol, the main research area is hydrocarbon simulation modeling machine learning.

Recent work has demonstrated the promise of using machine-learned surrogates, in particular, Gaussian process (GP) surrogates, in reducing the number of electronic structure calculations (ESCs) needed to perform surrogate model based (SMB) geometry optimization. In this paper, we study geometry meta-optimization with GP surrogates where a SMB optimizer addnl. learns from its past “”experience”” performing geometry optimization. To validate this idea, we start with the simplest setting where a geometry meta-optimizer learns from previous optimizations of the same mol. with different initial-guess geometries. We give empirical evidence that geometry meta-optimization with GP surrogates is effective and requires less tuning compared to SMB optimization with GP surrogates on the ANI-1 dataset of off-equilibrium initial structures of small organic mols. Unlike SMB optimization where a surrogate should be immediately useful for optimizing a given geometry, a surrogate in geometry meta-optimization has more flexibility because it can distribute its ESC savings across a set of geometries. Indeed, we find that GP surrogates that preserve rotational invariance provide increased marginal ESC savings across geometries. As a more stringent test, we also apply geometry meta-optimization to conformational search on a hand-constructed dataset of hydrocarbons and alcs. We observe that while SMB optimization and geometry meta-optimization do save on ESCs, they also tend to miss higher energy conformers compared to standard geometry optimization. We believe that further research into characterizing the divergence between GP surrogates and potential energy surfaces is critical not only for advancing geometry meta-optimization but also for exploring the potential of machine-learned surrogates in geometry optimization in general. (c) 2022 American Institute of Physics.

Journal of Chemical Physics published new progress about Conformation. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Application of 3-Pentanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Darici, Merve published the artcileEffect of triple pot still distillation on the volatile compositions during the Raki production, Synthetic Route of 584-02-1, the main research area is triple pot still distillation volatile composition raki production.

Raki is a traditional alc. spirit that distills from grapes/raisins distillate so-called suma with aniseed (Pimpinella anisum) in the copper pot still distillers. During distillation, middle-cut fractions are separated and used for Raki productions. Lately, triple pot still distillations as a new process is also used for production In this study, effect of distillation numbers on volatile compounds of middle-cut fraction during the Raki production was investigated. Minor volatiles were extracted with liquid-liquid extraction method and analyzed with GC-MS/FID. Major volatiles were analyzed by direct injection with GC-FID. Odor-active compounds are also identified by GC-O technique. While the number of distillations increased, the amount of volatiles from aniseed and suma decreased and the amount of higher alcs., esters, and aldehydes of middle-cut fractions are decreased. The highest amount of volatiles based on aniseed are determined as trans-anethole, estragole, cis-anethole, and γ-himachalene. Odor-active compounds were identified as anethole, estragole, linalool, ethyl-2-methyl-butanote, γ-himachalene, and p-anisaldehyde. Practical applications : Raki is produced by distillation of “”suma (grape distillate)”” with aniseed (Pimpinella anisum) in traditional copper distillers (pot still) having volume of 5.000 L. Suma is the distillate originating from grapes/raisin that is distilled up to 94.5% volume/volume alc. by column still distillation with the purpose of keeping the flavor and smell of grapes. Raki is a reach product in term of volatile compounds coming from grape distillate and aniseed. Despite of simple (traditional) pot still distillations, triple pot still distillations as a new process is also used in order to improve the quality for Raki production While the number of distillations increased, the amount of esters, terpenes, and aldehydes and volatile phenols are decreased. Off-flavors coming from suma as like pungent, woody, fishy smells are separated with increasing the number of the distillations So perceptions of odor-active compounds that is desired become more powerful in triple distillation

Journal of Food Processing and Preservation published new progress about Distillation. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Synthetic Route of 584-02-1.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Herasymchuk, Khrystyna published the artcileA New Look at the Competitive Nucleophilic Substitution Reaction in the Pentanol Series, Quality Control of 584-02-1, the main research area is nucleophilic substitution reaction pentanol.

Substitution reactions of alcs. are some of the simplest experiments performed in undergraduate organic chem. laboratory settings. However, the use of gas chromatog. (GC) as an anal. tool for these reactions can be at time laborious and time-consuming. In this work, 1-pentanol, 2-pentanol, 3-pentanol, and 2-methyl-2-butanol were reacted with a 50/50 mixture of ammonium chloride-ammonium bromide in water to yield the corresponding alkyl bromide and alkyl chloride mixtures Aliquots of the reaction mixture were analyzed using proton NMR (1H NMR) spectroscopy and verified by GC. Secondary to secondary carbocation rearrangements were observed in the nucleophilic substitution reactions of 2- and 3-pentanol yielding a mixture of 2- and 3-substituted alkyl halides, while the primary and tertiary alcs. yielded the expected products. Students were assessed on their observations and explanations with the majority of them able to identify the correct reasoning for the alkyl halides mixture formation. 1H NMR spectroscopy provided an inexpensive and quicker method to analyze the mixture and expose the students to the secondary to secondary carbocation rearrangement in the nucleophilic substitution reaction in the pentanol series.

Journal of Chemical Education published new progress about Carbocations. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Quality Control of 584-02-1.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Ozcan-Sinir, Gulsah published the artcileDetection of adulteration in extra virgin olive oil by selected ion flow tube mass spectrometry (SIFT-MS) and chemometrics, COA of Formula: C5H12O, the main research area is extra virgin olive oil adulteration SIFT MS chemometric.

Extra virgin olive oil is one of the most abundant oils used in a daily diet of Southern and Coastal European cities with its distinctive sensorial profile and health benefits. Because of its high price, EVOO has become one of the most adulterated foods in the world. The most widely used adulterants are seed and nut oils, lower quality olive oils or old olive oils. Many anal. methodologies have been used to detect adulteration. Selected ion flow tube mass spectrometry is a unique method that measures volatile organic compounds simply, rapidly and sensitively. Soft independent modeling of class analogy was used to distinguish between EVOO samples based on their volatile contents. This study focused on the measurement of the volatile composition of extra virgin olive oils and determines targeted adulteration. Apparent differentiation was detected between adulterated EVOO and EVOO samples. Interclass distances higher than 3 indicates that samples were significantly different. SIFT-MS is a rapid and accurate technique to determine EVOO adulteration with chemometrics. According to partial least squares regression adulteration levels were clear in most samples. 1-Octanol, 1-penten-3-one, 2-phenylethanol, dodecane, anisole, Et nonanoate, isobutanoic acid, ocimene, phenol, toluene were determined as the most discriminant compounds to classify adulteration.

Food Control published new progress about Chemometrics. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, COA of Formula: C5H12O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Sagandira, Cloudius R. published the artcileContinuous-Flow Synthesis of (-)-Oseltamivir Phosphate (Tamiflu), SDS of cas: 584-02-1, the main research area is mesylation oseltamivir phosphate Tamiflu synthesis shikimate azide.

Herein the anti-influenza drug (-)-oseltamivir phosphate is prepared in continuous flow from Et shikimate with 54% overall yield over nine steps and total residence time of 3.5 min from the individual steps. Although the procedure involved intermediate isolation, the dangerous azide chem. and intermediates involved were elegantly handled in situ. It is the first continuous-flow process for (-)-oseltamivir phosphate involving azide chem. and (-)-shikimic acid as precursor.

Synlett published new progress about Sulfonylation. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, SDS of cas: 584-02-1.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Lukic, Igor published the artcileCombined targeted and untargeted profiling of volatile aroma compounds with comprehensive two-dimensional gas chromatography for differentiation of virgin olive oils according to variety and geographical origin, Product Details of C5H12O, the main research area is volatile aroma compound virgin olive oil 2D GC; Comprehensive two-dimensional gas chromatography; Croatia; Geographical origin; Mono-dimensional; Multivariate analysis; Variety; Virgin olive oil; Volatile aroma compounds.

Comprehensive two-dimensional gas chromatog. with time-of-flight mass spectrometry (GC × GC-TOF-MS) was combined with conventional mono-dimensional GC-MS to differentiate Croatian virgin olive oils (VOO) according to variety and geog. origin, based on the profile of volatile aroma compounds isolated by HS-SPME. More than 1000 compounds were detected after untargeted profiling and 256 were identified or tentatively identified, providing one of the most detailed profiles of volatile aroma compounds in VOO up to date. Among them, 131 volatile compounds were significantly different across monovarietal VOOs, while 60 were found useful for the discrimination according to geog. origin. Many major lipoxygenase and minor non-lipoxygenase-generated compounds were shown to have discriminating ability with respect to both factors. Multivariate statistical anal. extracted twenty-one volatile markers with the highest discriminant power for varietal differentiation. The approach reported may have practical application in better understanding, defining, managing, and communicating the varietal or geog. typicity of monovarietal VOOs.

Food Chemistry published new progress about Food analysis. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Product Details of C5H12O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Saavedra Moreno, Yesenia published the artcileClassification of flotation frothers – A statistical approach, Application of 3-Pentanol, the main research area is frother flotation classification statistical approach.

This paper presents a statistical study to classify non-ionic frothers based on seven frother characteristics, mol. weight (MW), hydrophile-lipophile balance, critical coalescence concentration, the min. sauter mean diameter, dynamic foam stability index, static foam stability index, and decay rate index. A principal component anal. (PCA) was conducted to transform the seven frother characteristics into uncorrelated variables called principal components. The first principal component already explained 64.4% of the variance, and the addition of the second and third principal components explained 92.1% of the variance. A hierarchical cluster anal. (HCA) was conducted using the first three principal components. The Euclidean distance, which is the square distance between the standardized coordinates of two frothers in a generalized parameter space, was calculated for all frothers. At a Euclidean distance of 4, frothers were grouped into four groups, in which group 1 consisted of the most powerful frothers that produced stable foams and group 4 was composed of weakest frothers.

Chemical Engineering Science published new progress about Cluster analysis. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Application of 3-Pentanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Bulat, Elif published the artcileNi(II) complexes with 1,3,2,4-dithiadiphosphetane 2,4-disulfide-based ligands: Structural insights, theoretical studies, and anticancer activities, COA of Formula: C5H12O, the main research area is nickel dimethoxyphenyl dithiadiphosphetane disulfide complex preparation crystal mol structure; anticancer activity mol structure calculation dithiadiphosphetane disulfide nickel complex.

The first synthesis of 2,4-bis(3,4-dimethoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulfide (SAV-A1 reagent) was achieved. Seven oxo-alkyl esters (HLn) were synthesized thereof. Ni(II) complexes ([Ni(Ln)2]) of these ligands were prepared in ethanol. The structures were identified by spectral studies. Ni(II) complexes were unambiguously determined by x-ray crystallog. In addition, the ligands and their Ni(II) complexes were tested on two different human cancer cell lines, including liver and colon. Moreover, d. functional theory (DFT) calculations of the Ni(II) complexes were performed, and the mol. docking studies of these compounds with liver cancer protein, PDB ID: 3WZE and colon cancer antigen proteins, ID 2HQ6 were presented to investigate and predict potential interactions. P4S10.

Applied Organometallic Chemistry published new progress about Antitumor agents. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, COA of Formula: C5H12O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Shi, Yajuan published the artcileNorm index for predicting the rate constants of organic contaminants oxygenated with sulfate radical, Name: 3-Pentanol, the main research area is surface water sulfate radical organic contaminant oxygenation rate modeling; Norm index; Organic contaminants; QSPR; Second-order rate constants; Sulfate radical.

The degradation of organic contaminants in aquatic systems has raised immense attention worldwide, and the second-order rate constant (kSO.-4) of water pollutants oxidized by sulfate radical anion is an important index for assessing the degradation efficiency of organics Herein, a new norm math. formula is defined. Based on this, four new descriptors are proposed and a QSPR model is developed for predicting kSO.-4 using 30 families of emerging organic pollutants in water. The statistical results fully prove that this model has good fitting effect and stability with R2 of 0.8862, Q2LOO of 0.8466, and Q25-fold of 0.8329, resp. The validation results including cross validation, applicability domain anal., and model comparison show that this model has good robustness, predictive performance, and reliability. These decent results indicate that the new norm math. formula is effective in calculating descriptors and the norm indexes have a great application for evaluating the transformation fate of organic pollutants by sulfate radical in aquatic systems.

Environmental Science and Pollution Research published new progress about Electronegativity. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Name: 3-Pentanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts