Tag: 100-200

Dias, L. G.;Hacke, A.;Bergara, S. F.;Villela, O. V.;Mariutti, L. R. B.;Bragagnolo, N. published 《Identification of volatiles and odor-active compounds of aromatic rice by OSME analysis and SPME/GC-MS》. The research results were published in《Food Research International》 in 2021.Application In Synthesis of 4-tert-Amylphenol The article conveys some information:

During cooking, aromatic rice has a pleasant and characteristic aroma, a relevant factor to add sale value and attract consumer interest. This work studied the volatile compounds of aromatic rice (IAC 500) aiming at identifying those responsible for the aroma and flavor of the cooked rice. The description of the aromatic notes of the IAC 500 rice was carried out by a trained and selected sensory panel, followed by olfactometry (OSME) and identification by GC-MS of the rice volatile compounds extracted by SPME. A total of 80 volatiles was sensorially perceived and/or detected in the chromatog. effluent, of which 65 were identified, 44 presented some odor, and 36 were odorless. Among the odorous compounds, 15 were not detected by GC-FID or GC-MS. This study confirmed the compound 2-acetyl-1-pyrroline as the impacting volatile compound to the aroma of aromatic rice since it presented a very low percentage of area in the chromatogram and a high odor intensity. Other 43 compounds presented odor in lower intensities, but also contributed to the overall aroma of IAC 500 rice. From the 11 aromatic notes mentioned by the trained panel (cooked vegetable/seed, corn, hominy, green, porridge, popcorn, fresh baked cake/bread, milk, caramel, tapioca flour and flower), eight were related to the volatile compounds responsible for their aroma. And 4-tert-Amylphenol (cas: 80-46-6) was used in the research process.

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group.Some low molecular weight alcohols of industrial importance are produced by the addition of water to alkenes. Ethanol, isopropanol, 2-butanol, and tert-butanol are produced by this general method. Application In Synthesis of 4-tert-Amylphenol

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Taborsky, Robert G. published 《Preparation of 5-hydroxy-4,6-dimethyl-3-pyridinemethanol (4-deoxypyridoxine) by the use of hydrazine》. The research results were published in《Journal of Organic Chemistry》 in 1961.Related Products of 148-51-6 The article conveys some information:

2-Methyl-3-hydroxy-4-methoxymethyl-5-hydroxymethylpyridine-HCl (10 g.) and 50 ml. 95% N₂H₄ refluxed 18 hrs., most of the N₂H₄ removed in vacuo, and the residue extracted with 60 ml. refluxing MeOH yielded N₂H₄.HCl, m. 91-2°. The volume of the filtrate reduced to 20 ml., 15 ml. 11.2% MeOH-HCl added, the precipitate isolated, and 50 ml. Et₂O added gave a further precipitate The total yield was 8.1 g. 2-methyl-3-hydroxy-4-methyl-5-hydroxymethylpyridine-HCl (I), m. 273° (decomposition). All conditions and isolation procedures were as above except that instead of the 4-Me ether, 5 g. pyridoxine-HCl and 25 ml. 95% N₂H₄ were used to give 98% I. The experimental procedure involved many compounds, such as 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride (cas: 148-51-6) .

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride(cas:148-51-6 Related Products of 148-51-6) is a strong antagonist of vitamin B6. Deoxypyridoxine hydrochloride has been used as an analytical reference standard for the quantification of the analyte in food samples using high performance liquid chromatography.

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Product Details of 80-46-6In 2015, Reinisch, Jens;Klamt, Andreas published 《Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS》. 《Industrial & Engineering Chemistry Research》published the findings. The article contains the following contents:

Flash point (FP) is an important parameter to assess chem. compound safety. Many empirical approaches have been developed to predict FP based on mol. structure, sometimes involving a large number of descriptors and resulting in class-specific equations. This work demonstrated that a satisfying, rather general prediction of saturation pressure at the FP can be achieved using only mol. surface area. This relation in conjunction with any exptl. or computational method to calculate temperature-dependent vapor pressures allows for the FP predictions. In a second step, chem. mixture FP were calculated using COSMO-RS activity coefficients Using the proposed method, FP were calculated without needing data typically generated in experiments (normal b.p., combustion enthalpy), although exptl. pure-compound FP and vapor pressure data can still be used to increase prediction quality. The experimental procedure involved many compounds, such as 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Product Details of 80-46-6

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SDS of cas: 110-03-2《Inhouse Fabrication of a Reconstructed Human Corneal Epithelium Model for Use in Testing for Eye Irritation Potential》 was published in 2020. The authors were Kato, Yoshinao;Yamamoto, Naoki;Hiramatsu, Noriko;Sato, Atushi;Kojima, Hajime, and the article was included in《Applied In Vitro Toxicology》. The author mentioned the following in the article:

Introduction: In the last decade, a variety of in vitro eye irritation test (EIT) methods have been developed and validated as an alternative to animal testing to assess the ocular toxicity of chems. Among these in vitro test methods, that using reconstructed human corneal epithelium (RhCE) is considered to be most useful, but RhCE is expensive and cannot be purchased at any time in Japan. Thus, we undertook this study to establish a method for in house fabrication of RhCE using the immortalized human corneal epithelial cell lines. Materials and Methods: An RhCE fabricated from the immortalized human corneal epithelial cell line (iHCE-NY1) was evaluated in accordance with the performance standards of Test Guideline 492 issued by the Organization for Economic Cooperation and Development (OECD). Results: Histol. anal. of the iHCE-NY1 model showed a complete corneal epithelium containing three corneal epithelial layers and the corneal epithelial marker, Mucin-16, was expressed in the appropriate regions. Prediction of eye irritation potential of the 30 reference chems. based on performance standards using the iHCE-NY1 model correlated well with in vivo test results for eye irritation potential, with a sensitivity of 100%, a specificity of 60.0%, and an accuracy of 80.0%. Discussion and Conclusion: This development successfully established a simple and inexpensive method for in house fabrication of RhCE at laboratories, thereby providing a promising alternative to animal testing for assessing eye irritation potential using the iHCE-NY1 model. To complete the study, the researchers used 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) .

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.SDS of cas: 110-03-2

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Guo, Lei;Song, Fan;Zhu, Shengqing;Li, Huan;Chu, Lingling published 《syn-Selective alkylarylation of terminal alkynes via the combination of photoredox and nickel catalysis》. The research results were published in《Nature Communications》 in 2018.Safety of 3,7-Dimethyloctan-3-ol The article conveys some information:

An intermol., regio- and syn-stereoselective alkylarylation of terminal alkynes with tertiary alkyl oxalates via photoredox-Ni dual catalysis was described. This catalytic protocol, synergistically combining Ir/Ni-catalyzed alkyne difunctionalization with photoinduced alkene isomerization, afforded trisubstituted alkenes, e.g., I with excellent efficiency and syn-stereoselectivity. The mild conditions tolerated many functional groups, allowing for a broad scope with respect to terminal alkynes, aryl bromides, and alkyl oxalates. The experimental procedure involved many compounds, such as 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Safety of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Gonzalez Escobedo, Jose Luis;Maekelae, Eveliina;Neuvonen, Jouni;Uusi-Kyyny, Petri;Lindblad, Marina;Karinen, Reetta;Puurunen, Riikka L. published 《Hydrodeoxygenation of Propylphenols on a Niobia-Supported Platinum Catalyst: Ortho, Meta, Para Isomerism, Reaction Conditions, and Phase Equilibria》. The research results were published in《Advanced Sustainable Systems》 in 2020.HPLC of Formula: 80-46-6 The article conveys some information:

The alkylphenols found in liquefied lignocellulose could become a source of bio-based aromatic hydrocarbons for fuel components. In the hydrodeoxygenation (HDO) of alkylphenols, hydroxyl groups must be removed while avoiding the hydrogenation of the aromatic ring. Here, the HDO of propylphenols is studied using a Pt/Nb₂O₅ catalyst and n-tetradecane solvent. HDO experiments are performed using different reaction conditions of batch residence time (0-161 min gcat greactant^-1), pressure (20-30 bar H₂), and temperature (300-375 °C). HDO is studied with ortho-, meta-, and para-propylphenol. The influence of vapor-liquid equilibrium and chem. equilibrium are assessed using thermodn. calculations Almost full deoxygenation is attained in the experiments; the main products are propylbenzene and propylcyclohexane. The study finds that, of the isomers, 4-propylphenol is the most favorable for forming propylbenzene (77% maximum selectivity), whereas 2-propylphenol is the least favorable (55% maximum selectivity). Addnl., the reactivity of propylbenzene in the test conditions is detrimental to its selectivity after 5 min gcat greactant^-1. Finally, the temperature at which the process favors propylbenzene is found to shift as a function of pressure; at 20 bar, propylbenzene is favored at 350 °C and at 30 bar, it is favored at 375 °C.4-tert-Amylphenol (cas: 80-46-6) were involved in the experimental procedure.

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group.Some low molecular weight alcohols of industrial importance are produced by the addition of water to alkenes. Ethanol, isopropanol, 2-butanol, and tert-butanol are produced by this general method. HPLC of Formula: 80-46-6

Reference:
Alcohol – Wikipedia,
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SDS of cas: 80-46-6《Nickel Hydride Catalyzed Cleavage of Allyl Ethers Induced by Isomerization》 was published in 2021. The authors were Kathe, Prasad M.;Berkefeld, Andreas;Fleischer, Ivana, and the article was included in《Synlett》. The author mentioned the following in the article:

This report discloses the deallylation of O-allyl functional group containing compounds ROCH₂CHCH₂ (R = 4-chlorophenyl, (3S)-3,7-dimethyloct-6-en-1-yl, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl, etc.) and N-allyl functional group containing compound N-Allyl-N-methylbenzamide by using a combination of a Ni-H precatalyst and excess Bronsted acid. Key steps are the isomerization of the O- or N-allyl group through Ni-catalyzed double-bond migration followed by Bronsted acid induced O/N-C bond hydrolysis. A variety of functional groups are tolerated in this protocol, highlighting its synthetic value. The experimental procedure involved many compounds, such as 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. SDS of cas: 80-46-6

Reference:
Alcohol – Wikipedia,
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Carestia, Anthony M.;Ravelli, Davide;Alexanian, Erik J. published 《Reagent-dictated site selectivity in intermolecular aliphatic C-H functionalizations using nitrogen-centered radicals》 in 2018. The article was appeared in 《Chemical Science》. They have made some progress in their research.SDS of cas: 78-69-3 The article mentions the following:

Reagent-dictated site selectivity to intermol. aliphatic C-H functionalization using nitrogen-centered amidyl radicals were introduced. Simple modifications of the amide lead to high levels of site selectivity in intermol. C-H functionalizations across a range of simple and complex substrates. DFT calculations demonstrate that the steric demand of the reacting nitrogen-centered radical is heavily affected by the substitution pattern of the starting amide. Optimization of transition state structures consistently indicated higher reagent-dictated steric selectivities using more hindered amides, consistent with exptl. results. The experimental procedure involved many compounds, such as 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.SDS of cas: 78-69-3 Metabolite observed in cancer metabolism. It has a role as a human metabolite.

Reference:
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della Cuna, Francesco Saverio Robustelli;Giovannini, Annalisa;Braglia, Luca;Sottani, Cristina;Grignani, Elena;Preda, Stefania published 《Chemical Composition of the Essential Oils From Leaves and Flowers of Passiflora sexocellata and Passiflora trifasciata》. The research results were published in《Natural Product Communications》 in 2021.Computed Properties of C10H22O The article conveys some information:

The chem. composition of the essential oils of Passiflora sexocellata and Passiflora trifasciata (Passifloraceae, subgenus Decaloba) were studied for the first time. Essential oils were obtained by steam distillation of fresh leaves and flowers. The chem. composition was assessed by using GC/FID and GC/MS. For P. sexocellata leaves, the optimized anal. procedure allowed the identification of 33 compounds (75% of the total oil composition) and 29 (74% of the total oil composition) in flowers. Regarding P. trifasciata, 35 compounds (76% of the total oil composition) were detected in leaves and 32 (71% of the total oil composition) in flowers. Terpenes and mono unsaturated hydrocarbons were quantified as major constituents of the volatile fraction in flowers (17.0 to 52.6%) and (13.7 to 20.0%). Organic acids were detected in both leaves and flowers with a percentage ranging from 3.3% to 32.0%. Aldehydes were also detected in leaves (12.6 to 41.4%) and in flowers (1.4 to 5.1%). The GC/MS analyzes allowed alcs. to be detected in leaves (20.6 to 42.9%) and in flowers (8.2 to 18.1%). These compounds represent the most important feature of the large Passiflora family. Moreover, a critical role in the coevolved mechanisms of pollinators′ interaction has been investigated.3,7-Dimethyloctan-3-ol (cas: 78-69-3) were involved in the experimental procedure.

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Computed Properties of C10H22O Metabolite observed in cancer metabolism. It has a role as a human metabolite.

Reference:
Alcohol – Wikipedia,
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Deng, Xiaolong;Tan, Siqiao;Yuan, Chen;Yuan, Zheming published 《QSAR Study on the toxicities of alcohols and phenols based on minimal redundancy maximal relevance and distance correlation feature selection methods》 in 2016. The article was appeared in 《Research Journal of BioTechnology》. They have made some progress in their research.Formula: C10H22O The article mentions the following:

Toxicity prediction can provide important information for environmental protection. The toxicity predictions of 228 alcs. and phenols were performed by quant. structure-activity relationship (QSAR). Feature selection can reduce the training time of modeling, improve the prediction accuracy and enhance the interpretability of a model. Both dependent variables (toxicity) and independent variables (mol. descriptors) of the QSAR data sets are usually continuous variables. The well-known feature selection method, minimal redundancy maximal relevance (mRMR) can eliminate redundancy and extract relevant features effectively but can only be applied to discrete dependent variables. The distance correlation (dCor) can detect the nonlinear correlation of two continuous variables. In the present work, a new mRMR-dCor feature selection method was developed by combining mRMR with dCor and used to construct the QSAR models for three datasets based on the retained mol. descriptors and support vector regression (SVR). mRMR-dCor feature selection method showed better predication performance (the Q2 of three datasets are 0.954, 0.941 and 0.981 resp.) than the reference feature selection methods and other methods reported in literature. In all, mRMR-dCor feature selection has a promising application prospect in the numerous domains of high dimensional feature selections such as QSAR. To complete the study, the researchers used 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Formula: C10H22O Metabolite observed in cancer metabolism. It has a role as a human metabolite.

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts