Tag: M.W=100-150

Hatano, Eduardo published the artcileEnvironmental decomposition of olefinic cuticular hydrocarbons of Periplaneta americana generates a volatile pheromone that guides social behaviour, Recommanded Product: n-Octanol, the main research area is Periplaneta americana volatile pheromone olefinic cuticular hydrocarbon environmental decomposition; American cockroach; Periplaneta americana; cuticular hydrocarbons; environmental reaction; habitat selection; pro-semiochemicals.

Once emitted, semiochems. are exposed to reactive environmental factors that may alter them, thus disrupting chem. communication. Some species, however, might have adapted to detect environmentally mediated breakdown products of their natural chems. as semiochems. We demonstrate that air, water vapor and UV radiation break down unsaturated cuticular hydrocarbons (CHCs) of Periplaneta americana (American cockroach), resulting in the emission of volatile organic compounds (VOCs). In behavioral assays, nymphs strongly avoided aggregating in shelters exposed to the breakdown VOCs from cuticular alkenes. The three treatments (air, water vapor, UV) produced the same VOCs, but at different time-courses and ratios. Fourteen VOCs from UV-exposed CHCs elicited electrophysiol. responses in nymph antennae; 10 were identified as 2-nonanone, 1-pentanol, 1-octanol, 1-nonanol, tetradecanal, acetic acid, propanoic acid, butanoic acid, pentanoic acid and hexanoic acid. When short-chain fatty acids were tested as a mix and a blend of the alcs. and aldehyde was tested as a second mix, nymphs exhibited no preference for control or treated shelters. However, nymphs avoided shelters that were exposed to VOCs from the complete 10-compound mix. Conditioned shelters (occupied by cockroaches with faeces and CHCs deposited on the shelters), which are normally highly attractive to nymphs, were also avoided after UV exposure, confirming that breakdown products from deposited metabolites, including CHCs, mediate this behavior. Our results demonstrate that common environmental agents degrade CHCs into behaviorally active volatile compounds that potentially may serve as necromones or epideictic pheromones, mediating group dissolution

Proceedings of the Royal Society B: Biological Sciences published new progress about Decomposition. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

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

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

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

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

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

Feng, Tao published the artcileCharacterization of the key aroma compounds in three truffle varieties from China by flavoromics approach, Quality Control of 505-10-2, the main research area is Tuber aroma compound dimethyl sulfide flavoromic; Yunnan Truffle; aroma recombination; flame photometric detector (FPD); flavoromics; gas chromatography-mass spectrometry (GC-MS); gas chromatography-olfactometry (GC-O); odor-active volatiles (OAV).

The volatile compounds of three different fresh-picked truffle varieties (Tuber sinensis, T1, Tuber sinoalbidum, T2 and Tuber sinoexcavatum, T3) were extracted by headspace solid-phase microextraction (HS-SPME). Separation and identification of volatile components and sulfur compounds were investigated by gas chromatog.-olfactometry (GC-O), gas chromatog.-mass spectrometry (GC-MS) and gas chromatog. with flame photometric detection (GC-FPD). The results showed that 44, 43 and 44 volatile compounds were detected in T1, T2 and T3 samples, resp. In addition, 9, 10 and 9 sulfur compounds were identified in three samples by GC-FPD, resp. Combining physicochem. and sensory properties, T1 presented fatty, green and rotten cabbage odor; T2 exhibited mushroom, sulfuric and musty odor notes; T3 had nutty, floral and roasted potato odor. Di-Me sulfide, 3-methylbutanal, di-Me disulfide, 3-octanone, bis(methylthio) methane, octanal, 1-octen-3-one, 1-octen-3-ol and benzeneacetaldehyde played indispensable roles in the overall aroma of three truffles. Finally, based on quant. concentration in T1, odorous compounds (OAV) > 1 were mixed to recombine aroma, demonstrating that these key aroma compounds based on OAV can successfully recombine pretty similar aroma of each variety.

Molecules 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, Quality Control of 505-10-2.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhao, Guozhong published the artcileCharacterization of the typical fragrant compounds in traditional Chinese-type soy sauce, Recommanded Product: 3-(Methylthio)propan-1-ol, the main research area is soy sauce fragrant compound; 2-Acetyl-1-pyrroline (PubChem CID: 522834); 2-Methoxy-phenol (PubChem CID: 460); 2-Phenylethanol (PubChem CID: 6054); 5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone (PubChem CID: 93111); Aroma compounds; Ethyl phenylacetate (PubChem CID: 7590); Flavor; Fragrant compounds; Methanol (PubChem CID: 887); Phenylacetaldehyde (PubChem CID: 998); Phenylethyl acetate (PubChem CID: 7654); Sodium chloride (PubChem CID: 5234); Sodium sulfate (PubChem CID: 24436); Soy sauce.

In this work, a total of 35 important aroma compounds with odor activity values (OAVs) greater than 1 were detected by gas chromatog.-mass spectrometry (GC-MS) in traditional Chinese-type soy sauce. Of these, fragrant compounds with aromatic rings (20 compounds) accounted for a large proportion, over 57%. Combining principal component anal. and GC-olfactometry-MS (GC-O-MS), 5-methyl-2-furanmethanethiol (OAV: 284-467), 3-methylbutanal (OAV: 409-938), phenylacetaldehyde (OAV: 47.4-566), 2-phenylethanol (OAV: 7.41-14.3), phenylethyl acetate (OAV: 7.00-18.1) and Et phenylacetate (OAV: 12.7-21.3) were confirmed as the typical fragrant compounds among all samples. Furthermore, full two-dimensional gas mass spectrometry (GC × GC-TQMS) was applied and 414 aroma compounds were identified, which included another 85 fragrant compounds with aromatic rings.

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, Recommanded Product: 3-(Methylthio)propan-1-ol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Bi, Shuang published the artcileGas chromatography-mass spectrometry combined with multivariate data analysis as a tool for differentiating between processed orange juice samples on the basis of their volatile markers, Application In Synthesis of 111-87-5, the main research area is GC MS multivariate analysis orange juice volatile marker; (E)-2-Heptenal (PubChem CID 5283316); (E)-2-nonenal (PubChem CID 5283335); Carveol (PubChem CID 7438); Discriminant volatile compound; Ethyl butanoate (PubChem CID 7762); Gas chromatography–mass spectrometry; Heptanal (PubChem CID 8130); High hydrostatic pressure; Nootkatone (PubChem CID 1268142); Orange juice; Partial least-squares analysis; Pasteurization; d-Carvone (PubChem CID 16724); d-Limonene (PubChem CID 440917); p-Mentha-1,5-dien-8-ol (PubChem CID 519323); β-Terpineol (PubChem CID 8748).

The contents of volatile aroma compounds in orange juice vary after high hydrostatic pressure (HHP) processing and pasteurization, and hence gas chromatog.-mass spectrometry has potential for discriminating between orange juice samples according to the processing method. Effects of HHP processing and pasteurization on orange juice were investigated immediately after processing and after storage for 28 days at 4°C. Processing decreased the contents of most terpenes and esters and increased those of alcs. and aldehydes. Volatile compounds that could serve as discriminant indicators of HHP processing and pasteurization were heptanal, (E)-2-heptenal, (E)-2-nonenal, and d-carvone and β-terpineol, p-mentha-1,5-dien-8-ol, carveol, and β-copaene, resp. The discrimination abilities of pH, ascorbic acid, total soluble solids, and color were compared with those of volatile compounds, which were found to be lower. The compounds d-carvone and β-terpineol could be used as discriminant indicators of HHP-treated and pasteurized orange juice, resp., throughout the storage period.

Food Chemistry published new progress about Food analysis. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Application In Synthesis of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Amador-Sanchez, Yoarhy A. published the artcileDiversity-Oriented Synthesis of Highly Fluorescent Fused Isoquinolines for Specific Subcellular Localization, Category: alcohols-buliding-blocks, the main research area is fluorescent fused isoquinoline cell.

A multicomponent diversity-oriented synthesis of new highly emissive tetracyclic isoquinolines that target specific organelles is described. The title compounds were prepared via a three-step protocol starting with an Ugi four-component reaction, followed by either an intramol. alkyne hydroarylation and subsequent alkene isomerization or through a Pomeranz-Fritsch-type cyclization with a final intramol. Heck reaction. Subcellular localization studies of these compounds using green channel confocal microscopy revealed remarkable and distinctive distribution patterns in live cells, showing an unprecedented high selectivity and imaging contrast. The differentiated organelle visualization-including localizers for mitochondria, lysosomes, Golgi apparatus, endoplasmic reticulum, and plasma membrane-was achieved by varying the nature of the tetracyclic system and substituent pattern, changing the original four-component set in the starting Ugi reaction.

Journal of Organic Chemistry published new progress about Cell membrane. 22483-09-6 belongs to class alcohols-buliding-blocks, name is 2,2-Dimethoxyethanamine, and the molecular formula is C4H11NO2, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts