Month: November 2022

Machine learning approaches to predict gestational age in normal and complicated pregnancies via urinary metabolomics analysis was written by Yamauchi, Takafumi;Ochi, Daisuke;Matsukawa, Naomi;Saigusa, Daisuke;Ishikuro, Mami;Obara, Taku;Tsunemoto, Yoshiki;Kumatani, Satsuki;Yamashita, Riu;Tanabe, Osamu;Minegishi, Naoko;Koshiba, Seizo;Metoki, Hirohito;Kuriyama, Shinichi;Yaegashi, Nobuo;Yamamoto, Masayuki;Nagasaki, Masao;Hiyama, Satoshi;Sugawara, Junichi. And the article was included in Scientific Reports in 2021.Product Details of 31566-31-1 The following contents are mentioned in the article:

The elucidation of dynamic metabolomic changes during gestation is particularly important for the development of methods to evaluate pregnancy status or achieve earlier detection of pregnancy-related complications. Some studies have constructed models to evaluate pregnancy status and predict gestational age using omics data from blood biospecimens; however, less invasive methods are desired. Here we propose a model to predict gestational age, using urinary metabolite information. In our prospective cohort study, we collected 2741 urine samples from 187 healthy pregnant women, 23 patients with hypertensive disorders of pregnancy, and 14 patients with spontaneous preterm birth. Using gas chromatog.-tandem mass spectrometry, we identified 184 urinary metabolites that showed dynamic systematic changes in healthy pregnant women according to gestational age. A model to predict gestational age during normal pregnancy progression was constructed; the correlation coefficient between actual and predicted weeks of gestation was 0.86. The predicted gestational ages of cases with hypertensive disorders of pregnancy exhibited significant progression, compared with actual gestational ages. This is the first study to predict gestational age in normal and complicated pregnancies by using urinary metabolite information. Minimally invasive urinary metabolomics might facilitate changes in the prediction of gestational age in various clin. settings. This study involved multiple reactions and reactants, such as Glyceryl monostearate (cas: 31566-31-1Product Details of 31566-31-1).

Glyceryl monostearate (cas: 31566-31-1) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Product Details of 31566-31-1

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

High pressure NMR studies of confined liquids was written by Jonas, J.;Zhang, Jing;Xu, Shu. And the article was included in Materials Research Society Symposium Proceedings in 1993.Related Products of 5444-75-7 The following contents are mentioned in the article:

The main goal of the novel NMR experiments on confined liquids was to determine the effects of pressure on the dynamics of liquids in the surface layer by using the 2-state, fast exchange model and to compare them to the pressure effects observed for bulk liquids With this goal in mind, the deuteron NMR spin-lattice relaxation times (T₁) in liquid pyridine-d₅, PhNO₂-d₅, and methylcyclohexane-d₁₄ confined to sol-gel porous silica glasses with pore radii at from 18 Å to 96 Å were measured as a function of pressure ≤ 5 kbar at 300 K. In another set of high resolution natural abundance ¹³C NMR experiments, the ¹³C relaxation behavior of each carbon in 2-ethylhexyl benzoate model lubricant was measured as a function of pressure in porous silica glasses. In fact, this exptl. approach (which allows study of the effects of pressure on the dynamic behavior of surface-layer liquids) may provide a new tool in studies of model liquid lubricants at extreme conditions of pressure and temperature In addition, selected results of a recent study of MeCN-d₃ are reviewed. The ²H and ¹⁴N spin-lattice relaxation times of MeCN-d₃ in porous silica glasses were measured to study the confinement effects on the anisotropic reorientation characterized by rotational diffusion consts, D_⊥ and D_‖, of this sym.-top mol. This study involved multiple reactions and reactants, such as 2-Ethylhexyl benzoate (cas: 5444-75-7Related Products of 5444-75-7).

2-Ethylhexyl benzoate (cas: 5444-75-7) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Related Products of 5444-75-7

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

Stir bar sorptive extraction and automatic two-stage thermal desorption-gas chromatography-mass spectrometry for trace analysis of the byproducts from diphenyl carbonate synthesis was written by Liu, Tao;Yuan, Xiaoxue;Zhang, Gang;Hu, Jing;An, Jing;Chen, Tong;Wang, Gongying. And the article was included in Microchemical Journal in 2020.Recommanded Product: 102-09-0 The following contents are mentioned in the article:

In this study, a fast and sensitive method based on stir bar sorptive extraction (SBSE) and two-step thermal desorption coupled with online gas chromatog.-mass spectrometry was established to simultaneously analyze six trace byproducts [phenyl salicylate (PS), xanthone (XA), Me o-hydroxybenzoate (MS), 2-Me di-Ph carbonate (PTC), Me o-methoxybenzoate (MSME) and Ph o-methoxybenzoate (PSME)] generated in the process of di-Ph carbonate (DPC) synthesis. Under the optimal conditions, the six byproducts generated in the synthesis of DPC via transesterification were quant. analyzed by external standard method. The results showed that, within the range of 1.0-100 ng/L for all of the six transesterification byproducts, this method revealed good linearity with correlation coefficients (r) ≥0.997. The limits of detection (LODs) were between 0.054 ng/L and 0.253 ng/L, the relative standard deviations (RSD) were from 5.2% to 11.5%, and the recoveries were 81.6%-102.6% (n = 3). The method is simple, rapid and has a wide linear range, high accuracy, and sensitivity, as well as good stability. It is suitable for simultaneous, rapid and selective anal. of six trace byproducts in the process of DPC synthesis. It can also provide vigorous data support and industrialization guidance for the selection of transesterification conditions and research on the formation mechanisms, distribution regularity, and even control of transesterification byproducts. This study involved multiple reactions and reactants, such as Diphenyl carbonate (cas: 102-09-0Recommanded Product: 102-09-0).

Diphenyl carbonate (cas: 102-09-0) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Recommanded Product: 102-09-0

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

Polyimide Polymer Glass-Free Capillary Columns for Gas Chromatography was written by Webster, Jackie G.;Marine, Susan S.;Danielson, Neil D.. And the article was included in Journal of Chromatographic Science in 2011.Safety of Ethyl 3-ethoxypropanoate The following contents are mentioned in the article:

Polymeric polyimide capillary tubing, both uncoated and coated with stationary phases of two polarities, is explored for use as capillary columns for gas chromatog. (GC). These glass-free polyimide columns are flexible and their small winding diameter of less than a cm around a solid support makes them compatible for potential use in portable GC instruments. Polyimide columns with dimensions of 0.32 mm internal diameter × 3 m are cleaned, annealed at 300°, and coated using the static method with phenylmethylsilicone (PMS). Separations of volatile organics were studied isothermally on duplicate sets of polyimide columns by GC with a flame ionization detector using split injection. Unlike the uncoated ones, the coated polyimide columns successfully sep. Grob test mix classes of alkanes, amines, and fatty acid Me esters. The relative standard deviations for retention time and peak area are 0.5 and 2.5 , resp. With the 3 m PMS-coated column connected to a retention gap to permit operation at its optimum flow rate of 30 cm/s, a plate count of 3200 or plate height of 1 mm is possible. Lack of retention and tailing peaks are evident for the polyimide polymer capillary columns as compared to that of a 3 m com. cross-linked PMS fused silica capillary. However, headspace analyses of an aromatic hydrocarbon mix and a Clearcoat automotive paint sample are viable applications on the PMS polyimide polymer column. (c) 2011 Preston Publications. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Safety of Ethyl 3-ethoxypropanoate).

Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Safety of Ethyl 3-ethoxypropanoate

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

Curie-point pyrolysis-gas chromatography-mass spectroscopic analysis of theabrownins from fermented Zijuan tea was written by Gong, Jiashun;Zhang, Qin;Peng, Chunxiu;Fan, Jiangpin;Dong, Wenming. And the article was included in Journal of Analytical and Applied Pyrolysis in 2012.SDS of cas: 88530-52-3 The following contents are mentioned in the article:

Zijuan tea theabrownins (ZTTBs) was extracted from a type of fermented Zijuan tea and separated into fractions according to mol. weight The extract was found to contain predominantly two fractions: <3.5 kDa and >100 kDa. These two fractions were analyzed for chem. composition, structural characteristics by Curie-point pyrolysis-gas chromatog.-mass spectroscopy (CP-Py-GC/MS). The affects of pyrolysis temperature on pyrolytic products were also investigated. The fraction >100 kDa produced 50 GC/MS peaks during pyrolysis at 280 °C, 70 peaks at 386 °C, and 134 peaks at 485 °C. Fourteen of the products formed at 280 °C, 12 of those formed at 386 °C, and 21 of those formed at 485 °C were identified with match qualities of greater than 80%. The fraction <3.5 kDa gave 51 peaks during pyrolysis at 280 °C, 99 peaks at 386 °C, and 257 peaks at 485 °C. Six products formed at 280 °C, four products formed at 386 °C, and 61 products formed at 485 °C were identified with match qualities of greater than 80%. Pyrolysis temperatures of 485 °C and 386 °C were found suitable for the two fractions resp. CP-Py-GC/MS revealed that, the fraction >100 kDa mainly consisted of phenolic pigments, esters, proteins, and polysaccharides, while the fraction <3.5 kDa contained no polysaccharide. CP-Py-GC/MS is an effective tool for the composition difference and structural characteristics of ZTTBs as well as other complex macromol. plant pigments. This study involved multiple reactions and reactants, such as Methyl 2-(4-(tert-butyl)phenoxy)acetate (cas: 88530-52-3SDS of cas: 88530-52-3).

Methyl 2-(4-(tert-butyl)phenoxy)acetate (cas: 88530-52-3) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Polyesters are important plastics, with monomers linked by ester moieties. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.SDS of cas: 88530-52-3

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

Analysis of microbial community structure and volatile compounds in pit mud used for manufacturing Taorong-type Baijiu based on high-throughput sequencing was written by Liu, Yanbo;Sun, Mengxiao;Hou, Pei;Wang, Wenya;Shen, Xiangkun;Zhang, Lixin;Han, Suna;Pan, Chunmei. And the article was included in Scientific Reports in 2022.Application In Synthesis of Isopentyl hexanoate The following contents are mentioned in the article:

In this study, the pit mud used in manufacturing Taorong-type Baijiu was collected from the upper, middle, lower and bottom layers of pits at Henan Yangshao Liquor Co., LTD. High-throughput sequencing (HTS) technol. was used to analyze the microbial community structure of the pit mud. In addition, the volatile compounds in the pit mud were subjected to preliminary qual. anal. through headspace-solid phase microextraction and gas chromatog.-mass spectrometry (GC-MS). The HTS results demonstrated that there were 5, 3, 5 and 5 dominant bacterial phyla (including 11, 11, 9 and 8 dominant bacterial genera) and 3, 3, 3 and 3 dominant fungal phyla (including 4, 7, 7 and 5 dominant fungal genera) in the pit mud from the F-S (upper), G-Z (middle), H-X (lower) and I-D (bottom) layers, resp. In the qual. anal. of the volatile compounds, a total of 77types of volatile compounds were detected in the pit mud, including 46, 45, 39 and 49 types in the pit mud from layers F-S, G-Z, H-X and I-D, resp. Esters and acids were the two main components of the pit mud. The correlation between the microorganisms present and the main volatile compounds in the pit mud was analyzed. Lentimicrobium, Syner-01 and Blvii28_wastewater-sludge groups were found for the first time in pit mud used for manufacturing Taorong-type Baijiu. The findings of this study could provide a theor. foundation for improving the quality of pit mud and the flavor of Taorong-type Baijiu. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application In Synthesis of Isopentyl hexanoate).

Isopentyl hexanoate (cas: 2198-61-0) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Application In Synthesis of Isopentyl hexanoate

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

Profiling of volatile organic compounds in wild indigenous medicinal ginger (Zingiber barbatum Wall.) from Myanmar was written by Shukurova, Musavvara Kh.;Asikin, Yonathan;Chen, Yanhang;Kusano, Miyako;Watanabe, Kazuo N.. And the article was included in Metabolites in 2020.Electric Literature of C10H20O2 The following contents are mentioned in the article:

The emissions of volatile organic compounds (VOCs) strongly depend on the plant species and are differently represented in specific taxa. VOCs have a degree of chem. diversity and also can serve as chemotaxonomic markers. Zingiber barbatum Wall. is a wild medicinal ginger plant endemic to Myanmar whose VOC composition has never been screened before. In this study, we screened the rhizome of Z. barbatum to identify the VOC composition by the application of gas chromatog. combined with time-of-flight-mass spectrometry (GC-TOF-MS). The resulting VOC profile of Z. barbatum showed that it consists mainly of monoterpenes (21%) and sesquiterpenes (30%). Intraspecific similarities and dissimilarities were found to exist between Z. barbatum genotypes in terms of VOC composition Four accessions (ZO191, ZO223, ZO217, and the control accession ZO105) collected from the Shan State and Mandalay region of Myanmar were found to share a similar VOC profile, while two accessions (ZO64 and ZO160) collected from the Bago region were found to vary in their VOC profiles compared with the control accession. The two identified compounds, i.e., α-bergamotene and β-(E)-guaiene may serve as discriminative chem. markers for the characterization of Z. barbatum species collected in these three geog. regions of Myanmar. This study represents a first attempt to identify and describe the VOCs in the medicinal species Z. barbatum that have not been reported to date. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Electric Literature of C10H20O2).

Octyl acetate (cas: 112-14-1) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Electric Literature of C10H20O2

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

Multi-omics phenotyping of the gut-liver axis reveals metabolic perturbations from a low-dose pesticide mixture in rats was written by Mesnage, Robin;Teixeira, Maxime;Mandrioli, Daniele;Falcioni, Laura;Ibragim, Mariam;Ducarmon, Quinten Raymond;Zwittink, Romy Danielle;Amiel, Caroline;Panoff, Jean-Michel;Bourne, Emma;Savage, Emanuel;Mein, Charles A.;Belpoggi, Fiorella;Antoniou, Michael N.. And the article was included in Communications Biology in 2021.Electric Literature of C39H76NO8P The following contents are mentioned in the article:

Health effects of pesticides are not always accurately detected using the current battery of regulatory toxicity tests. We compared standard histopathol. and serum biochem. measures and multi-omics analyses in a subchronic toxicity test of a mixture of six pesticides frequently detected in foodstuffs (azoxystrobin, boscalid, chlorpyrifos, glyphosate, imidacloprid and thiabendazole) in Sprague-Dawley rats. Anal. of water and feed consumption, body weight, histopathol. and serum biochem. showed little effect. Contrastingly, serum and caecum metabolomics revealed that nicotinamide and tryptophan metabolism were affected, which suggested activation of an oxidative stress response. This was not reflected by gut microbial community composition changes evaluated by shotgun metagenomics. Transcriptomics of the liver showed that 257 genes had their expression changed. Gene functions affected included the regulation of response to steroid hormones and the activation of stress response pathways. Genome-wide DNA methylation anal. of the same liver samples showed that 4,255 CpG sites were differentially methylated. Overall, we demonstrated that in-depth mol. profiling in laboratory animals exposed to low concentrations of pesticides allows the detection of metabolic perturbations that would remain undetected by standard regulatory biochem. measures and which could thus improve the predictability of health risks from exposure to chem. pollutants. This study involved multiple reactions and reactants, such as (2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate (cas: 26662-94-2Electric Literature of C39H76NO8P).

(2R,9Z)-1-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)-3-(palmitoyloxy)propan-2-yl oleate (cas: 26662-94-2) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. This ability to participate in hydrogen bonding confers some water-solubility.Electric Literature of C39H76NO8P

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

Volatile compounds and antibacterial effect of commercial mint cultivars – chemotypes and safety was written by Kowalczyk, Adam;Piatkowska, Elzbieta;Kus, Piotr;Marijanovic, Zvonimir;Jerkovic, Igor;Tuberoso, Carlo I. G.;Fecka, Izabela. And the article was included in Industrial Crops and Products in 2021.Name: Octyl acetate The following contents are mentioned in the article:

The taxonomy of Mentha species is complicated due to the possibility of hybridization, and the introduction of many cultivars of mint used mainly for industrial purposes is a big challenge for their correct identification. Multidirectional studies of new mint cultivars give the possibility to determine their chem. composition and safety in use. An anal. of the essential oils (EOs) obtained by hydrodistillation from the leaves of fifteen com. mints was performed using the GC-MS method. Addnl., the headspace volatile compound profiles of analyzed mint leaves were obtained by headspace solid-phase microextraction (HS-SPME/GC-MS). The essential oil yields were found to vary from 2.0-26.5 mL/kg. The GC-MS of EOs, as well as for the headspace compounds, showed large variation in their chem. composition The principal component anal. (PCA) enabled distinction of three groups of chemotypes among fifteen mint cultivars, characterized by the abundance of trans-piperitenone oxide, carvone or menthol and related compounds The use of these essential oils seems to be safe with respect to menthone, pulegone and menthofuran levels. The majority of isolated essential oils inhibited the growth of Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, but the effectiveness of their antibacterial activity varies. The obtained results indicate a variability of chem. composition and antimicrobial properties within the analyzed mint cultivars. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Name: Octyl acetate).

Octyl acetate (cas: 112-14-1) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Name: Octyl acetate

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

Copolymers of methyl methacrylate and fluoroalkyl methacrylates: effects of fluoroalkyl groups on the thermal and optical properties of the copolymers was written by Zhou, Dingying;Teng, Hongxiang;Koike, Koutarou;Koike, Yasuhiro;Okamoto, Yoshiyuki. And the article was included in Journal of Polymer Science, Part A: Polymer Chemistry in 2008.Application In Synthesis of 1,1,1,3,3,3-Hexafluoroisopropylmethacrylate The following contents are mentioned in the article:

Fluoroalkyl methacrylates, 2,2,2-trifluoroethyl methacrylate (1), hexafluoroisopropyl methacrylate (2), 1,1,1,3,3,3-hexafluoro-2-methyl-2-Pr methacrylate (3), and perfluoro t-Bu methacrylate (4) were synthesized. Homopolymers and copolymers of these fluoroalkyl methacrylates with Me methacrylate (MMA) were prepared and characterized. With the exception of the copolymers of MMA and 2,2,2-trifluoroethyl methacrylate (1), the glass transition temperatures (T_gs) of the copolymers were found to deviate pos. from the Gordon-Taylor equation. The pos. deviation from the Gordon-Taylor equation could be accounted for by the dipole-dipole intrachain interaction between the Me ester group and the fluoroalkyl ester group of the monomer units. These T_g values of the copolymers were found to fit with the Schneider equation. The fitting parameters in the Schneider equation were calculated, and R² values, the coefficients of determination, were almost 1.0. The refractive indexes of the copolymers, measured at 532, 633, and 839 nm wavelengths, were lower than that of PMMA and showed a linear relationship with monomer composition in the copolymers. 2 And MMA have a tendency to polymerize in an alternating uniform monomer composition, resulting in less light scattering. This result suggests that the copolymer prepared with an equal molar ratio of 2 and MMA may have useful properties with applications in optical devices. This study involved multiple reactions and reactants, such as 1,1,1,3,3,3-Hexafluoroisopropylmethacrylate (cas: 3063-94-3Application In Synthesis of 1,1,1,3,3,3-Hexafluoroisopropylmethacrylate).

1,1,1,3,3,3-Hexafluoroisopropylmethacrylate (cas: 3063-94-3) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Application In Synthesis of 1,1,1,3,3,3-Hexafluoroisopropylmethacrylate

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