Category: 80-46-6

Formula: C11H16O《Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors》 was published in 2017. The authors were Martinez-Lopez, Yoan;Barigye, Stephen J.;Martinez-Santiago, Oscar;Marrero-Ponce, Yovani;Green, James;Castillo-Garit, Juan A., and the article was included in《Environmental Toxicology and Pharmacology》. The author mentioned the following in the article:

Several descriptors from atom weighted vectors are used in the prediction of aquatic toxicity of set of organic compounds of 392 benzene derivatives to the protozoo ciliate Tetrahymena pyriformis (log(IGC50)^-1). These descriptors are calculated using the MD-LOVIs software and various Aggregation Operators are examined with the aim comparing their performances in predicting aquatic toxicity. Variability anal. is used to quantify the information content of these mol. descriptors by an information theory-based algorithm. Multiple Linear Regression with Genetic Algorithms is used to obtain models of the structure-toxicity relationships; the best model shows values of Q² = 0.830 and R² = 0.837 using six variables. The authors’ models compare favorably with other previously published models that use the same data set. The obtained results suggest that these descriptors provide an effective alternative for determining aquatic toxicity of benzene derivatives To complete the study, the researchers used 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. Formula: C11H16O

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

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

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

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,
Alcohols – Chemistry LibreTexts

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,
Alcohols – Chemistry LibreTexts

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

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Synthetic Route of C11H16O《Evaluation of antibacterial activity, antioxidant properties of Cynara Scolymus L. aqueous leaf and pulp extracts and their effect on streptozotocin-induced diabetic rats》 was published in 2018. The authors were EL-Ghandour, Hanan M.;Wahdan, Ola A.;El-Chaghaby, Ghadir A., and the article was included in《Journal of Chemical, Biological and Physical Sciences》. The author mentioned the following in the article:

Cynara Scolymus L. (Artichoke) is appreciated as a medicinal plant possessing health benefits. Aqueous extracts of artichoke leaf and pulp were prepared and tested for antibacterial activity against four Gram-neg. bacteria (Escherichia coli, Nisseria gonorrhoeae, pseudomonas aeruqinosa and Salmonella sp.) and five Gram-pos. bacteria (Bacillus cereus, Listeria monocytogenes, Bacillus subtilis, Streptococcus faecalis and Staphylococcus aureus). Data revealed that aqueous pulp extract had moderate antibacterial activity against tested bacteria except Salmonella sp. for which the extract did not show any inhibition activity. Whereas, the aqueous leaf extract showed better activity against tested Gram-pos. bacteria except for Bacillus cereus species. Also, leaf extract exhibited activity against tested Gram-neg. bacteria except Salmonella sp. The total antioxidant capacities of Cynara leaf and pulp aqueous extracts valued 151.15 and 63.18 ppm ascorbic acid equivalent, resp. Gas chromatog./ mass anal. ensured the existence of more than 40 bioactive compounds in the extracts Biol. experiment was conducted on streptozotocin induced diabetic rats. Diabetes is associated with inflammation and generation of excessive free radical. Erythrocyte Sedimentation Rate (ESR) and C-Reactive ProteinC – reactive protein (CRP) tests were monitored as inflammation biomarkers. Supplementation with Cynara aqueous extracts led to decreased ESR levels indicating minimization of inflammatory condition. Blood glucose and ALT levels increased significantly (p = 0.05) in diabetic group, while CRP was not affected and neg. results were obtained in all treated groups. In conclusion, the results showed that both extracts ameliorated ESR levels reflecting the fact that they improve health status by vanishing the inflammatory and oxidative stress conditions associated with hyperglycemia. 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. Owing to the presence of the polar OH alcohols are more water-soluble than simple hydrocarbons. Methanol, ethanol, and propanol are miscible in water. Butanol, with a four-carbon chain, is moderately soluble.Synthetic Route of C11H16O

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Electric Literature of C11H16O《How Does the Methodology of 3D Structure Preparation Influence the Quality of pK_a Prediction?》 was published in 2015. The authors were Geidl, Stanislav;Svobodova Varekova, Radka;Bendova, Veronika;Petrusek, Lukas;Ionescu, Crina-Maria;Jurka, Zdenek;Abagyan, Ruben;Koca, Jaroslav, and the article was included in《Journal of Chemical Information and Modeling》. The author mentioned the following in the article:

The acid dissociation constant is an important mol. property, and it can be successfully predicted by Quant. Structure-Property Relationship (QSPR) models, even for in silico designed mols. We analyzed how the methodol. of in silico 3D structure preparation influences the quality of QSPR models. Specifically, we evaluated and compared QSPR models based on six different 3D structure sources (DTP NCI, Pubchem, Balloon, Frog2, OpenBabel, and RDKit) combined with four different types of optimization. These analyses were performed for three classes of mols. (phenols, carboxylic acids, anilines), and the QSPR model descriptors were quantum mech. (QM) and empirical partial at. charges. Specifically, we developed 516 QSPR models and afterward systematically analyzed the influence of the 3D structure source and other factors on their quality. Our results confirmed that QSPR models based on partial at. charges are able to predict pK_a with high accuracy. We also confirmed that ab initio and semiempirical QM charges provide very accurate QSPR models and using empirical charges based on electronegativity equalization is also acceptable, as well as advantageous, because their calculation is very fast. On the other hand, Gasteiger-Marsili empirical charges are not applicable for pK_a prediction. We later found that QSPR models for some classes of mols. (carboxylic acids) are less accurate. In this context, we compared the influence of different 3D structure sources. We found that an appropriate selection of 3D structure source and optimization method is essential for the successful QSPR modeling of pK_a. Specifically, the 3D structures from the DTP NCI and Pubchem databases performed the best, as they provided very accurate QSPR models for all the tested mol. classes and charge calculation approaches, and they do not require optimization. Also, Frog2 performed very well. Other 3D structure sources can also be used but are not so robust, and an unfortunate combination of mol. class and charge calculation approach can produce weak QSPR models. Addnl., these 3D structures generally need optimization in order to produce good quality QSPR models. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

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. Electric Literature of C11H16O

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Veselinovic, Aleksandar M.;Veselinovic, Jovana B.;Toropov, Andrey A.;Toropova, Alla P.;Nikolic, Goran M. published 《In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method》. The research results were published in《International Journal of Pharmaceutics (Amsterdam, Netherlands)》 in 2015.Name: 4-tert-Amylphenol The article conveys some information:

In this study QSPR models were developed to predict the complexation of structurally diverse compounds with β-cyclodextrin based on SMILES notation optimal descriptors using Monte Carlo method. The predictive potential of the applied approach was tested with three random splits into the sub-training, calibration, test and validation sets and with different statistical methods. Obtained results demonstrate that Monte Carlo method based modeling is a very promising computational method in the QSPR studies for predicting the complexation of structurally diverse compounds with β-cyclodextrin. The SMILES attributes (structural features both local and global), defined as mol. fragments, which are promoters of the increase/decrease of mol. binding constants were identified. These structural features were correlated to the complexation process and their identification helped to improve the understanding for the complexation mechanisms of the host mols. 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.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. Name: 4-tert-Amylphenol

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Wu, Shaofeng;Geng, Furong;Dong, Jianyu;Liu, Long;Zhou, Yongbo published 《Metal-Free Oxidative Annulation of Phenols and Amines: A General Synthesis of Benzoxazoles》. The research results were published in《Journal of Organic Chemistry》 in 2022.HPLC of Formula: 80-46-6 The article conveys some information:

Under metal-free conditions, a highly general synthesis of benzoxazoles I [R = 5-i-Pr, 5,7-di-ter-Bu, 6-Ph, etc.; R¹ = n-Pr, t-Bu, Ph, etc.] direct from abundant and easily available phenols and amines was developed via a modular phenol functionalization controlled by TEMPO. In the reaction, various phenols and primary amines with a broad range of functional groups were compatible, producing structurally and functionally diverse benzoxazoles I without or with trace observation of the byproducts of phenol transformation with amines. The practical synthesis, especially for drug tafamidis, demonstrated decisive advantages in generality, selectivity, efficiency, and atom- and step-economies over traditional methods, even in the cases of low yields. Mechanistically, the radical adducts of TEMPO with ortho-cyclohexa-2,4-dien-1-one radicals rather than the well-recognized cyclohexa-3,5-diene-1,2-diones might serve as intermediates. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

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,
Alcohols – Chemistry LibreTexts

Jenke, Dennis published 《Safety Risk Categorization of Organic Extractables Associated with Polymers used in Packaging, Delivery and Manufacturing Systems for Parenteral Drug Products》. The research results were published in《Pharmaceutical Research》 in 2015.Product Details of 80-46-6 The article conveys some information:

Purpose: To develop and justify a Risk Evaluation Matrix for estimating the safety risk associated with extractables from plastic materials used in pharmaceutical applications and to apply that matrix to approx. 510 extractables to assess the risk that they would accumulate in drug products at levels sufficiently high to affect patient safety. The Risk Evaluation Matrix considers toxicol., availability and solubility characteristics of extractables. Safety Risk categories were established based on certain scaled values for these characteristics, Total Risk Scores were calculated for each extractable and the extractables were categorized with respect to their safety risk based on these calculations The Total Risk Scores were normally distributed around a value of 20 to 23, corresponding to safety risk categories of moderate and intermediate risk. The range in Risk Scores defined by the mean ± one standard deviation encompassed the entire region of moderate and intermediate risk. Approx. 15% of the extractables were categorized as lowest risk while 3% of the extractables were categorized as highest risk. Categorization of extractables could facilitate the selection of materials for use in pharmaceutical systems, the anal. testing of extracts and the selection of target extractables. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Owing to the presence of the polar OH alcohols are more water-soluble than simple hydrocarbons. Methanol, ethanol, and propanol are miscible in water. Butanol, with a four-carbon chain, is moderately soluble.Product Details of 80-46-6

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts