Tag: 100-200

A novel QSPR model for prediction of lower flammability limits of organic compounds based on support vector machine was written by Pan, Yong;Jiang, Juncheng;Wang, Rui;Cao, Hongyin;Cui, Yi. And the article was included in Journal of Hazardous Materials in 2009.Synthetic Route of C7H14O3 The following contents are mentioned in the article:

A quant. structure-property relationship (QSPR) study is suggested for the prediction of lower flammability limits (LFLs) of organic compounds Various kinds of mol. descriptors were calculated to represent the mol. structures of compounds, such as topol., charge, and geometric descriptors. Genetic algorithm was employed to select optimal subset of descriptors that have significant contribution to the overall LFL property. The novel chemometrics method of support vector machine was employed to model the possible quant. relationship between these selected descriptors and LFL. The resulted model showed high prediction ability that the obtained root mean square error and average absolute error for the whole dataset were 0.069 and 0.051 volume%, resp. The results were also compared with those of previously published models. The comparison results indicate the superiority of the presented model and reveal that it can be effectively used to predict the LFL of organic compounds from the mol. structures alone. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Synthetic Route of C7H14O3).

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. 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.Synthetic Route of C7H14O3

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

Larvicidal activity of Brunfelsia uniflora extracts on Aedes aegypti larvae was written by Sugauara, Elaine Yae Yamashita;Sugauara, ElisangelaYumi;Sugauara, Rosangela Rumi;Bortolucci, Wanessa de Campos;Fernandez, Carla Maria Mariano;Goncalves, Jose Eduardo;Colauto, Nelson Barros;Gazim, Zilda Cristiani;Linde, Giani Andrea. And the article was included in Natural Product Research in 2022.Related Products of 763-69-9 The following contents are mentioned in the article:

The aim of this study was to evaluate the chem. composition and the larvicidal activity of Brunfelsia uniflora leaf and flower extracts against Aedes aegypti larvae. Twenty-four compounds were found in the leaf extract, and the major compounds were phytol (23.1%), 9,12,15-octadecatrienoic acid, Et ester (21.3%), and hexadecanoic acid, Et ester (12.8%). In the flower extract, twenty-four compounds were also identified and the major compounds were α-amyrin (35.7%), β-amyrin (16.4%), and (EE)-geranyl linalool (9.6%) by gas chromatog. coupled to mass spectrometry. The larvicidal activity was evaluated by larval immersion test. The lethal concentrations (LC) obtained from leaf extract were LC₅₀ = 4.89 and LC_99.9 = 11.14 mg/mL and from flower extract were LC₅₀ = 3.82 and LC_99.9 = 11.03 mg/mL, and the pos. control presented LC₅₀ = 0.40 and LC_99.9 = 1.14 mg/mL. Thus, B. uniflora extracts are promising alternatives to control A. aegypti larvae. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Related Products of 763-69-9).

Ethyl 3-ethoxypropanoate (cas: 763-69-9) 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, including apples, durians, pears, bananas, pineapples, and strawberries. 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.Related Products of 763-69-9

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

Recycling and Conversion of Yeasts into Organic Nitrogen Sources for Wine Fermentation: Effects on Molecular and Sensory Attributes was written by Rojas, Paula;Lopez, Daniel;Ibanez, Francisco;Urbina, Camila;Franco, Wendy;Urtubia, Alejandra;Valencia, Pedro. And the article was included in Fermentation in 2021.Recommanded Product: 2198-61-0 The following contents are mentioned in the article:

Organic nitrogen plays a significant role in the fermentation performance and production of esters and higher alcs. This study assessed the use of yeast protein hydrolyzate (YPH) as a nitrogen source for grape must fermentation In this study, we prepared an enzymic protein hydrolyzate using yeasts recovered from a previous fermentation of wine. Three treatments were performed. DAP supplementation was used as a control, while two YPH treatments were used. Low (LDH) and high degrees of hydrolysis (HDH), 3.5% and 10%, resp., were chosen. Gas chromatog. and principal component anal. indicated a significant pos. influence of YPH-supplementations on the production of esters and higher alcs. Significantly high concentrations of 3-methyl-1-penthanol, isoamyl alc., isobutanol, and 2-phenylethanol were observed Significant odorant activity was obtained for 3-methyl-1-pentanol and ethyl-2-hexenoate. The use of YPH as nitrogen supplementation is justified as a recycling yeasts technique by the increase in volatile compounds This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Recommanded Product: 2198-61-0).

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. 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.Recommanded Product: 2198-61-0

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

Synthesis and biological evaluation of Vinpocetine derivatives was written by Pan, Bo-Wen;Shi, Yang;Li, Wen-Chao;Wang, Qing;Pan, Meng;Wu, Qiong;Fu, Hong-Zheng. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2020.Electric Literature of C4H7NS The following contents are mentioned in the article:

A new series of Vinpocetine derivatives were synthesized and evaluated for their inhibitory activity on PDE1A in vitro. Seven compounds with higher inhibitory activity were selected for surface plasmon resonance (SPR) binding experiments Compared with Vinpocetine, these high potency compounds presented a higher binding affinity with PDE1A, which was consistent with inhibitory activity. After further screening, four compounds and Vinpocetine were selected to examine the vasorelaxant effects on endothelium-intact rat thoracic aortic rings. The study suggested that the effects of compounds I (R¹ = 4-fluorophenyl) and I (R¹ = 3-fluorophenyl) were the most significant with the maximum value of 93.46 ± 0.77% and 92.90 ± 0.78% (n = 5) at a concentration of 100μM resp. Based on these studies, compounds I (R¹ = 4-fluorophenyl) and I (R¹ = 3-fluorophenyl) were considered for further development as hit compounds This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Electric Literature of C4H7NS).

Isopropylisothiocyanate (cas: 2253-73-8) 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. 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 C4H7NS

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

Synthesis and biological evaluation of Vinpocetine derivatives was written by Pan, Bo-Wen;Shi, Yang;Li, Wen-Chao;Wang, Qing;Pan, Meng;Wu, Qiong;Fu, Hong-Zheng. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2020.COA of Formula: C4H7NS The following contents are mentioned in the article:

A new series of Vinpocetine derivatives were synthesized and evaluated for their inhibitory activity on PDE1A in vitro. Seven compounds with higher inhibitory activity were selected for surface plasmon resonance (SPR) binding experiments Compared with Vinpocetine, these high potency compounds presented a higher binding affinity with PDE1A, which was consistent with inhibitory activity. After further screening, four compounds and Vinpocetine were selected to examine the vasorelaxant effects on endothelium-intact rat thoracic aortic rings. The study suggested that the effects of compounds I (R¹ = 4-fluorophenyl) and I (R¹ = 3-fluorophenyl) were the most significant with the maximum value of 93.46 ± 0.77% and 92.90 ± 0.78% (n = 5) at a concentration of 100μM resp. Based on these studies, compounds I (R¹ = 4-fluorophenyl) and I (R¹ = 3-fluorophenyl) were considered for further development as hit compounds This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8COA of Formula: C4H7NS).

Isopropylisothiocyanate (cas: 2253-73-8) 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, including apples, durians, pears, bananas, pineapples, and strawberries. 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.COA of Formula: C4H7NS

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

High-pressure liquid densities of fatty acid methyl esters: Measurement and prediction with PC-SAFT equation of state was written by Wang, Xiaopo;Kang, Kai;Zhu, Shanshan;Gao, Bo. And the article was included in Fluid Phase Equilibria in 2018.HPLC of Formula: 106-73-0 The following contents are mentioned in the article:

In this work, exptl. d. data were reported for six fatty acid Me esters, including Me butyrate, Me valerate, Me caproate, Me pelargonate, Me heptanoate, and Me caprylate. The densities were measured from 293.15K to 363.15K and pressures up to 60MPa by a vibrating-tube densimeter. The relative uncertainty of the measurement is estimated less than 0.001 with a confidence level of 0.95. The high pressure densities were correlated with a Tait-type equation. The overall average relative deviation between exptl. data and calculated results from Tait equation for the six fatty acid esters is 0.010%. The derived thermodn. properties, such as isobaric thermal expansivity and isothermal compressibility, were obtained from the exptl. d. results. Addnl., for the studied esters, the mol. parameters of the PC-SAFT equation of state were obtained based on the corresponding vapor pressures and liquid densities. The PC-SAFT equation was used to predict the high pressure densities of the esters, and good agreements were observed This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0HPLC of Formula: 106-73-0).

Methyl heptanoate (cas: 106-73-0) 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.HPLC of Formula: 106-73-0

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

Graft copolymer of sodium carboxymethyl cellulose and polyether polyol (CMC-g-TMN-450) improves the crosslinking degree of polyurethane for coated fertilizers with enhanced controlled release characteristics was written by Wang, Yang;Sun, Mingxue;Qiao, Dan;Li, Juan;Wang, Yajing;Liu, Weiyi;Bunt, Craig;Liu, Hongxia;Liu, Jinlong;Yang, Xiangdong. And the article was included in Carbohydrate Polymers in 2021.Quality Control of Ethyl 3-ethoxypropanoate The following contents are mentioned in the article:

Novel superhydrophobic sodium CM-cellulose (CMC) modified polyurethane (MPU) was developed as the membrane material for controlled-release fertilizer (CRF) by crosslinking polymerization of 4,4′-diphenylmethane diisocyanate (MDI) and CMC-based modified polyol (CMP) which was made by grafting CMC onto polyether polyol (TMN-450). The modified polyurethane coated fertilizer (MPUCF) was prepared by using MPU as the membrane material through a fluidized bed device. Anal. results of 13C NMR showed that the coatings of PUCF and MPUCF were prepared by connecting hydroxyl to isocyanate groups to form a carbamate. MPU had lower water absorption rates than PU, and MPUCF coating showed excellent hydrophobicity. Scanning electron microscope (SEM) revealed that MPUCF coating surface was much more smooth and flat than that of PUCF. Furthermore, the nitrogen (N) release longevity of MPUCF can increased to 140 days when the coating rate was 5%. It is concluded that MPU was an excellent superhydrophobic coating material for CRF. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Quality Control of Ethyl 3-ethoxypropanoate).

Ethyl 3-ethoxypropanoate (cas: 763-69-9) 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. 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. Quality Control of Ethyl 3-ethoxypropanoate

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

Evolution of the key odorants and aroma profiles in traditional Laowuzeng baijiu during its one-year ageing was written by Zhu, Lin;Wang, Xinlei;Song, Xuebo;Zheng, Fuping;Li, Hehe;Chen, Feng;Zhang, Yuhang;Zhang, Fuyan. And the article was included in Food Chemistry in 2020.Name: Isopentyl hexanoate The following contents are mentioned in the article:

Changes of key odorants and aroma profiles of Chinese Laowuzeng baijiu during its one-year ageing were determined by HS-SPME-AEDA and direct injection-AEDA (DI-AEDA). Et hexanoate, (E,E)-2,4-decadienal, and 2-phenylethyl acetate showed the highest FD value (486) in all ageing stages. With regards to aroma profiles, fruity, floral, acidic, sweet/honey and cheesy aromas were enhanced during storage, while pickled vegetable, grain and alc. notes weakened during the ageing. Quantitation and OAVs showed that most of the aroma compounds (OAVs > 1), including Et esters, aldehydes, and acids, increased their contents within the same period, whereas nonanal, 2-phenylethyl acetate, Et benzoate, 4-ethylguaiacol, propanol and 3-methyl-1-butanol decreased in content after the storage of 365 days. Simulated aged samples, in which fresh samples were spiked with 18 compounds, were examined by triangle tests, which indicated that the “fruity” compounds were crucial for maintaining the special aroma profile of an aged sample. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Name: Isopentyl hexanoate).

Isopentyl hexanoate (cas: 2198-61-0) 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. 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.Name: Isopentyl hexanoate

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

Hydrotreatment Upgrading of Bio-oil from Torrefaction of Pubescens in Alcohol over Pd/NbOPO₄ was written by Li, Jindong;Lv, Xiaoyan;Wang, Yue;Li, Qiuxing;Hu, Changwei. And the article was included in ACS Omega in 2018.Safety of Ethyl 3-ethoxypropanoate The following contents are mentioned in the article:

Pd/NbOPO₄ multifunctional catalyst was prepared and used for catalytic hydrotreatment upgrading of bio-oil, which was obtained from low-temperature torrefaction (LTT) of pubescens and contained mainly lignin oligomers. The upgrading temperatures were investigated at 220-280 °C. Pd/NbOPO₄ exhibited good performance for the effective depolymerization of oligomers with increasing temperature It was revealed that both Bronsted acid sites and Lewis acid sites existed on NbO_x, which contributed to the cleavage of the C-O-C bond. Furthermore, esterification, hydrogenation, and O-alkylation of monomeric derivatives also occurred simultaneously during the depolymerization process. After hydrotreatment upgrading, the average mol. weight of bio-oil decreased from Mw = 320 Da (M_n = 298 Da) to Mw = 273 Da (M_n = 254 Da) and the bio-oil quality was improved dramatically. The oxygen content decreased from 29.53 to 9.78 wt %. The upgraded bio-oil obtained at 280 °C had a heating value of 40.48 MJ kg^-1, which was much higher than that of the original bio-oil (26.96 MJ kg^-1). 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. 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.Safety of Ethyl 3-ethoxypropanoate

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

Synthesis of pyrrole-ferrocene ensembles and their rearrangement into 2-(ferrocenylmethyl)-1,2-dihydro-3H-pyrrol-3-ones was written by Tarasova, Ol’ga A.;Nedolya, Nina A.;Albanov, Alexander I.;Bagryanskaya, Irina Yu.;Trofimov, Boris A.. And the article was included in Journal of Organometallic Chemistry in 2021.Formula: C4H7NS The following contents are mentioned in the article:

Rearrangement of ferrocenylmethoxypyrroles 3-(FcCH₂O)-2-SR²-1-R¹C₄H₂N afforded ferrocenylmethyl 3(2H)-pyrrolones 1-R¹-2-SR²-2-CH₂Fc-3-O-C₄H₂N as a result of formal C[1,3]-shift. The lithiation of (ferrocenylmethoxy)allene followed by sequential reaction with isothiocyanate and S-alkylation of the adduct gives the corresponding alkyl buta-2,3-dienimidothioate (1-aza-1,3,4-triene), which in the presence of CuI or CuBr cyclizes into (ferrocenylmethoxy)/sulfanyl-substituted pyrrole ring. The process is carried out in one or two preparative steps depending on an alkylating agent. A novel unexpected rearrangement of the synthesized 3-(ferrocenylmethoxy)-2-sulfanyl-1H-pyrroles into 2-(ferrocenylmethyl)-2-sulfanyl-1,2-dihydro-3H-pyrrol-3-ones, proceeding in CDCl₃ at room temperature or in toluene under heating, is discovered. The transformation of the 3-(ferrocenylmethoxy)-1H-pyrroles into 1,2-dihydro-3H-pyrrol-3-ones is most likely the result of the formal [1,3]-O-to-C-rearrangements (acid-induced or thermal, resp.). This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Formula: C4H7NS).

Isopropylisothiocyanate (cas: 2253-73-8) 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. 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.Formula: C4H7NS

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