Category: 111-87-5

Li, Shanlong published the artcileCoarse-Grained Model of Thiol-Epoxy-Based Alternating Copolymers in Explicit Solvents, Safety of n-Octanol, the main research area is coarse grained model thiol epoxy alternating copolymer explicit solvent.

The cosolvent method has been widely used in the self-assembly of amphiphilic alternating copolymers (ACPs), but the role of good and selective solvents is rarely investigated. Here, we have developed a coarse-grained (CG) model for the widely studied thiol-epoxy-based amphiphilic ACPs and a three-bead CG model for THF as the good solvent, which is compatible with the MARTINI water model. The accuracy of both the CG polymer and THF models was validated by reproducing the structural and thermodn. properties obtained from experiments or atomistic simulation results. D. in bulk, the radius of gyration, and solvation free energy in water or THF showed a good agreement between CG and atomistic models. The CG models were further employed to explore the self-assembly of ACPs in THF/water mixtures with different compositions Chain folding and liquid-liquid phase separation behaviors were found with increasing water fractions, which were the key steps of the self-assembly process. This work will provide a basic platform to explore the self-assembly of amphiphilic ACPs in solvent mixtures and to reveal the real role of different solvents in self-assembly.

Journal of Physical Chemistry B published new progress about Amphiphiles. 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

Song, Shaofei published the artcileCrystallization-Driven Self-Assembly of Amphiphilic Triblock Terpolymers With Two Corona-Forming Blocks of Distinct Hydrophilicities, Safety of n-Octanol, the main research area is self assembly amphiphilic triblock terpolymer polyferrocenyldimethylsilane methacrylate.

We report the synthesis and studies of self-assembly in solution of two related polyferrocenyldimethylsilane (PFS) ABC triblock terpolymers (TTPs), in which the BC blocks are amphiphilic comb diblock copolymers, PFS27-b-POEGMA180-b-PTDMA178 and PFS27-b-PTDMA181-b-POEGMA166. The subscripts refer to the mean ds.p. Crystallization-driven self-assembly of these TTPs was studied in four alc. solvents of decreasing polarity. Poly(tetradecyl methacrylate) (PTDMA) has limited solubility in 1-butanol below 45°C, whereas POEGMA exhibits upper critical solution temperature (UCST) behavior in 1-hexanol (27°C), 1-octanol (38°C), and 1-decanol (42°C). Consequently, the corona component below its UCST would be in a collapsed or microphase-separated state. PFS27-b-POEGMA180-b-PTDMA178 dissolved in hot 1-hexanol, 1-octanol, and 1-decanol and formed long rodlike micelles upon cooling. Micelle fragments generated by sonication served as seeds for both seeded growth and self-seeding experiments, leading to rodlike micelles of uniform length. PFS27-b-PTDMA181-b-POEGMA166 exhibited similar behavior in 1-butanol. The characteristic that these experiments have in common is that the outer block of the corona exhibits good solubility in the medium. PFS27-b-PTDMA181-b-POEGMA166 in the more hydrophobic alcs. behaved differently. Seeded growth experiments led to raftlike objects made up of 5-10 rodlike micelles of similar length, lined up side-by-side. The length of the rods, and hence the length of the rafts, increased linearly with the unimer-to-seed ratio. Self-seeding experiments with these micelle fragments, particularly in 1-octanol and 1-decanol, also led to raftlike objects built up from uniform rodlike micelle building block. We propose a model for raft formation based on the idea that at T < UCST for the outer POEGMA block, there is an attractive interaction between the corona blocks of the micelles. This attraction is strong enough to promote association but not strong enough to lead to precipitation Parallel alignment of the adjacent micelles of similar length maximizes the interaction between them. Macromolecules (Washington, DC, United States) published new progress about Amphiphiles. 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

Meklesh, Viktoriia published the artcileBending elastic modulus of a polymer-doped lyotropic lamellar phase, Related Products of alcohols-buliding-blocks, the main research area is bending elastic modulus polymer doped lyotropic lamellar phase; Adsorbing polymer; Deuterium NMR; Lyotropic lamellar phase; Mean bending elastic constant.

The effect of inserting a neutral water-soluble adsorbing polymer on the flexibility of amphiphilic bilayers in a lamellar phase is investigated. The Lα system is a stack of charged undulating bilayers composed of sodium dodecyl sulfate (SDS) and octanol separated by aqueous solutions of polyethylene glycol (PEG). The mean bending elastic modulus κ is determined from the quadrupole splittings in the solid state NMR spectra of the perdeuterated octanol chains embedded in the membranes that undergo collective fluctuations. Parameters for describing the membrane behavior (bilayer thickness, elastic compressibility modulus, order parameter) are obtained by supplementing the NMR data with complementary experiments (x-ray scattering), NMR spectral simulations, and theor. considerations. A fairly complete picture of the membrane rigidity emerges for any location in the lamellar phase thanks to a broad sweep of the lamellar domain by systematically varying the membrane fraction along dilution lines as well as the polymer composition The most remarkable result is the difference between dilute and semi-dilute regimes. In the dilute PEG solution, no (or slight pos. shift) polymer contribution to the rigidity curvature of the layered system is noted within the exptl. resolution ( â‰?0.3 kBT) and κ remains around 2.7 kBT. In contrast, the membrane rigidity increases steadily upon polymer addition once the crossover concentration cp* is exceeded, amounting to a 60% increase in κ at polymer concentration 2.5 cp* in the aqueous interlayers. These results are discussed with regard to the theor. expectation of membrane rigidification upon irreversible polymer adsorption.

Journal of Colloid and Interface Science published new progress about Amphiphiles. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Related Products of alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Manin, Alex N. published the artcileA combined experimental and theoretical study of nitrofuran antibiotics: crystal structures, DFT computations, sublimation and solution thermodynamics, Name: n-Octanol, the main research area is nitrofuran antibiotic crystal structure DFT computation sublimation solution thermodn; crystal lattice energy; crystal structure; furazolidone; nitrofurantoin; solubility; sublimation thermodynamics; transpiration method.

Single crystal of furazolidone (FZL) has been successfully obtained, and its crystal structure has been determined Common and distinctive features of furazolidone and nitrofurantoin (NFT) crystal packing have been discussed. Combined use of QTAIMC and Hirshfeld surface anal. allowed characterizing the non-covalent interactions in both crystals. Thermophys. characteristics and decomposition of NFT and FZL have been studied by differential scanning calorimetry (DSC), thermogravimetric anal. (TG) and mass-spectrometry. The saturated vapor pressures of the compounds have been measured using the transpiration method, and the standard thermodn. functions of sublimation were calculated It was revealed that the sublimation enthalpy and Gibbs energy of NFT are both higher than those for FZL, but a gain in the crystal lattice energy of NFT is leveled by an entropy increase. The solubility processes of the studied compounds in buffer solutions with pH 2.0, 7.4 and in 1-octanol was investigated at four temperatures from 298.15 to 313.15 K by the saturation shake-flask method. The thermodn. functions of the dissolution and solvation processes of the studied compounds have been calculated based on the exptl. data. Due to the fact that NFT is unstable in buffer solutions and undergoes a solution-mediated transformation from an anhydrate form to monohydrate in the solid state, the thermophys. characteristics and dissolution thermodn. of the monohydrate were also investigated. It was demonstrated that a combination of exptl. and theor. methods allows performing an in-depth study of the relationships between the mol. and crystal structure and pharmaceutically relevant properties of nitrofuran antibiotics.

Molecules published new progress about Antibiotics. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Name: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Rodrigues de Sousa, Ronaldo published the artcileA practical approach to obtain high yield lipase-mediated synthesis of octyl caprylate with Novozym 435, Application of n-Octanol, the main research area is octyl caprylate esterification Novozym 435.

This study evaluated coupled effects of molar ratio of substrates and enzyme loading in a solvent-free system using a simple math. approach to obtain high conversions on octyl caprylate synthesis with Novozym 435. When molar ratios of caprylic acid to n-octanol (1:1 and 1:3) were evaluated with enzyme loadings of 1% to 4% (wt/wt acid), an interdependence between the masses of reagents and the enzymes was observed, that was expressed as a math. relation. The study of this relation, named as SER, indicated a specific range of reaction conditions that resulted in conversions above 90%. The most suitable condition corresponded to an acid:alc. molar ratio of 1:1.3 and an enzyme loading of 1.5%, resulting in 94.5% of conversion at 65°C in 3 h of reaction. A different reaction system (bottle reactor) was used to evaluate the influence of reagents mixture and heat distribution. The use of a bottle reactor allowed yield improvement that reached 99.3%. At this condition, Novozym 435 was reused, without washing steps, in three subsequent batches keeping high conversion. A possible balance between the shift of chem. equilibrium by stoichiometric excess of reagents and enzymic inhibition effects by substrates can be expressed math. in a convenient way, helping to predict the behavior of synthesis in different conditions. The math. relation proposed, SER, allowed the achievement of 99% of conversion on enzymic synthesis of octyl caprylate.

Biocatalysis and Biotransformation published new progress about Optimization. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Application of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Pozar, Martina published the artcileOn the X-ray Scattering Pre-peak of Linear Mono-ols and the Related Microstructure from Computer Simulations, Related Products of alcohols-buliding-blocks, the main research area is X ray scattering linear aliphatic alc microstructure computer simulation.

The X-ray scattering intensities (I(k)) of linear alkanols OH(CH2)n-1CH3 obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models are comparatively studied particularly in order to explain the origin and the properties of the scattering pre-peak in the k-vector range 0.3-1 Å-1. The exptl. I(k) values show two apparent features: the pre-peak position kP decreases with increasing n, and more intriguingly, the amplitude AP goes through a maximum at 1-butanol (n = 4). The first feature is well reproduced by all force-field models, while the second shows strong model dependence. The simulations reveal various shapes of clusters of the hydroxyl head-group from n > 2. KP is directly related to the size of the meta-objects corresponding to such clusters surrounded by their alkyl tails. The explanation of the AP turnover at n = 4 is more involved in terms of cancellations of atom-atom structure factor S(k) contributions related to domain ordering. The flexibility of the alkyl tails tends to reduce the cross contributions, thus revealing the crucial importance of this parameter in the models. Force fields with all-atom representation are less successful in reproducing the pre-peak features for smaller alkanols, n < 6, possibly because they blur the charge ordering process since all atoms bear partial charges. The anal. clearly shows that it is not possible to obtain a model-free explanation of the features of I(k). Journal of Physical Chemistry B published new progress about Aggregation. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Related Products of alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Choi, Sehun published the artcileEffect of milling and long-term storage on volatiles of black rice (Oryza sativa L.) determined by headspace solid-phase microextraction with gas chromatography-mass spectrometry, Quality Control of 111-87-5, the main research area is Oryza volatile storage; Black rice; GC–MS; Headspace solid-phase microextraction; Lipid oxidation; Storage; Volatiles.

Although black rice has gained popularity, the changes in volatiles produced during black rice storage remain unclear. Herein, the volatile composition of unmilled and milled black rice stored at 25 °C or 35 °C for 0-12 mo was investigated by headspace solid-phase microextraction with gas chromatog.-mass spectrometry. Fifty-four volatiles were identified, 15 of which were not previously identified in black rice, including 4-propylbenzaldehyde, Me 2-hydroxybenzoate, Me 2-methylpentanoate, 2,5-dimethylnonane, 5-methyldecane, and 2-methylundecane. In this study, octanal increased at a high rate during early storage compared with hexanal, a traditional oxidation marker; thus, octanal may be an early oxidation marker in black rice. The results suggested that high temperature is not appropriate for storage of unmilled or milled black rice because it promotes lipid oxidation, producing volatile compounds At 25 °C, black rice stored for short times such as 3 mo should be milled, whereas for 6 mo, black rice should be stored without milling.

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

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Banerjee, Pallavi published the artcileCoarse-Grained Molecular Model for the Glycosylphosphatidylinositol Anchor with and without Protein, Safety of n-Octanol, the main research area is model glycosylphosphatidylinositol anchor protein.

Glycosylphosphatidylinositol (GPI) anchors are a unique class of complex glycolipids that anchor a great variety of proteins to the extracellular leaflet of plasma membranes of eukaryotic cells. These anchors can exist either with or without an attached protein called GPI-anchored protein (GPI-AP) both in vitro and in vivo. Although GPIs are known to participate in a broad range of cellular functions, it is to a large extent unknown how these are related to GPI structure and composition Their conformational flexibility and microheterogeneity make it difficult to study them exptl. Simplified atomistic models are amenable to all-atom computer simulations in small lipid bilayer patches but not suitable for studying their partitioning and trafficking in complex and heterogeneous membranes. Here, the authors present a coarse-grained model of the GPI anchor constructed with a modified version of the MARTINI force field that is suited for modeling carbohydrates, proteins, and lipids in an aqueous environment using MARTINI’s polarizable water. The nonbonded interactions for sugars were reparametrized by calculating their partitioning free energies between polar and apolar phases. In addition, sugar-sugar interactions were optimized by adjusting the second virial coefficients of osmotic pressures for solutions of glucose, sucrose, and trehalose to match with exptl. data. With respect to the conformational dynamics of GPI-anchored green fluorescent protein, the accessible time scales are now at least an order of magnitude larger than for the all-atom system. This is particularly important for fine-tuning the mutual interactions of lipids, carbohydrates, and amino acids when comparing to exptl. results. The authors discuss the prospective use of the coarse-grained GPI model for studying protein-sorting and trafficking in membrane models.

Journal of Chemical Theory and Computation published new progress about Conformation. 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

Liu, Ying published the artcileEffect of frying oils’ fatty acid profile on quality, free radical and volatiles over deep-frying process: A comparative study using chemometrics, Safety of n-Octanol, the main research area is chemometrics oil fatty acid radical volatile deep frying process.

The effects of frying oils’ fatty acid profile on quality, free radical and volatiles over deep-frying process were investigated, using oils with different fatty acid composition Results showed oxidative stability of frying sunflower oil (SO) were higher than that of frying palm oil (PO). Meanwhile, free radicals in frying oils increased over frying time, and amounts of free radicals in SO were higher than those in PO. Our further anal. on fatty acid composition showed oleic and linoleic acid decreased significantly with the increasing frying time, indicating unsaturated fatty acid of oils degraded under frying process, while no significant change of saturated fatty acids was observed Results of volatiles indicated that totals of 27 main volatile compounds were found in both frying oils but their content distributed differently in two oils. Chemometrics anal. showed that (E,E)-2,4-octadienal, (E)-2-decenal, 2-undecenal, 1-heptanol, 1-octanol, 2-undecanol, 3-hepten-2-one, 1-undecanol, octanoic acid, nonanoic acid, octane, dodecane and tetradecane was highly correlated with AV, POV, p-AV, PCs and free radical in frying PO, while (E)-2-hexenal, 1-nonen-3-ol, 2-dodecanol,3-methyl-3-buten-2-one, 4-methyl-2-hexanone, pentanoic acid and nonadecane was highly correlated with quality indexes in frying SO, indicating these volatiles may be proposed as potential indicators for evaluating lipid oxidation of corresponding frying oil.

LWT–Food Science and Technology published new progress about Chemometrics. 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

Behbahani, Persia published the artcileEphedrine Analysis in Real Urine Sample via Solvent Bar Microextraction Technique Coupled with HPLC-UV and Chemometrics, Product Details of C8H18O, the main research area is ephedrine urine solvent bar microextraction HPLC UV.

Background: Ephedrine, an alpha/beta-adrenergic agonist, is one of the most common doping agents not only among athletes but also the ordinary people, therefore its detection at low trace levels with a sensitive and cost effective method has become a priority to investigate many anal. methods. Objective: In this work, solvent bar microextraction followed by high-performance liquid chromatog. (HPLC-UV) was used for extraction and determination of ephedrine at low trace levels from urine samples at optimum condition. Methods: In this study, a designed experiment was carried out using solvent bar microextraction technique, which has been proved to be a green method. This method requires three phases consisting of a donor phase with an alk. pH, an acceptor phase with an acidic pH, and organic solvent to impregnate the pores of the hollow fiber. The obtained results were used for estimating the optimum ranges for each parameter, analyzing the effect of different parameters, simultaneously. Results: Under optimized circumstances, the preconcentration factor was 129. The calibration curves represented good linearity for urine sample with coefficient estimations higher than 0.9991. The limit of detection and quantitation for ephedrine were 16.7 ug L-1 and 50 ug L-1, resp. The relative standard deviations of anal. were 3.5% within a day (n=3) and 4.1% between days (n=9). Conclusion: According to the results and previous studies, it can be concluded that the preconcentration factor for ephedrine was the best result ever reported considering selectivity and cost-effectiveness.

Current Pharmaceutical Analysis published new progress about Chemometrics. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Product Details of C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts