Author: Jessica.F

Ester is a chemical compound derived from an oxoacid (organic or inorganic) in which at least one –OH hydroxyl group is replaced by an –O– alkyl (alkoxy) group, 87-13-8, formula is C10H16O5, Name is Diethyl 2-(ethoxymethylene)malonate. as in the substitution reaction of a carboxylic acid and an alcohol. Name: Diethyl 2-(ethoxymethylene)malonate.

Forezi, Luana da S. M.;Ribeiro, Mariana M. J.;Marttorelli, Andressa;Abrantes, Juliana L.;Rodrigues, Carlos R.;Castro, Helena Carla;Souza, Thiago Moreno L.;Boechat, Fernanda da C. S.;de Souza, Alessandra M. T.;de Souza, Maria Cecilia B. V. research published 《 Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors》, the research content is summarized as follows. Human immunodeficiency virus type 1 (HIV-1) is a public health problem that affects over 38 million people worldwide. Although there are highly active antiretroviral therapies, emergence of antiviral resistant strains is a problem which leads to almost a million death annually. Thus, the development of new drugs is necessary. The viral enzyme reverse transcriptase (RT) represents a validated therapeutic target. Because the oxoquinoline scaffold has substantial biol. activities, including antiretroviral, a new series of 4-oxoquinoline ribonucleoside derivatives obtained by mol. hybridization were studied here. All synthesized compounds, e.g. I (R = H, Me), were tested against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT), and I (R = H, Me) displayed the highest antiviral activities, with IC₅₀ values of 1.4 and 1.6μM, resp. These compounds were less cytotoxic than AZT and showed CC₅₀ values of 1486 and 1394μM, resp. Mol. docking studies showed that the most active compounds bound to the allosteric site of the enzyme, suggesting a low susceptibility to the development of antiviral resistance. In silico pharmacokinetic and toxicol. evaluations reinforced the potential of the active compounds as anti-HIV candidates for further exploration. Overall, this work showed that I (R = H, Me) are promising scaffold for future anti-HIV-1 RT drug design.

Name: Diethyl 2-(ethoxymethylene)malonate, Diethyl ethoxymethylenemalonate is a useful research compound. Its molecular formula is C10H16O5 and its molecular weight is 216.23 g/mol. The purity is usually 95%.

Diethyl ethoxymethylidenemalonate is a matrix effect reagent used in analytical chemistry. It is often used as a substrate for the cycloaddition process, which produces malondialdehyde and hydrochloric acid. The UV-absorption of the malondialdehyde can be measured to determine the concentration of the sample. Diethyl ethoxymethylidenemalonate is also used as a dna template in binding constants, where it binds with amines to form complexes that are then analyzed by light emission. It has been shown to have an inhibitory effect on gyrase and trifluoroacetic acid, both enzymes involved in DNA replication., 87-13-8.

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

Polyesters are important plastics, with monomers linked by ester moieties. Phosphoesters form the backbone of DNA molecules. 870-50-8, formula is C10H18N2O4, Name is Di-tert-butyl diazene-1,2-dicarboxylate.Nitrate esters, such as nitroglycerin, are known for their explosive properties. Computed Properties of 870-50-8.

Finck, Lucie;Oestreich, Martin research published 《 Transition-Metal-Free Coupling of Polyfluorinated Arenes and Functionalized, Masked Aryl Nucleophiles》, the research content is summarized as follows. A chemoselective C(sp²)-C(sp²) coupling of sufficiently electron-deficient fluorinated arenes and functionalized N-aryl-N’-silyldiazenes as masked aryl nucleophiles is reported. The fluoride-promoted transformation involves the in situ generation of the aryl nucleophile decorated with various sensitive functional groups followed by a stepwise nucleophilic aromatic substitution (S_NAr). These reactions typically proceed at room temperature within minutes. This catalytic process allows for the functionalization of both coupling partners, furnishing highly fluorinated biaryls in good yields. Thus, e.g., diazene I + hexafluorobenzene → II (92%, 79% isolated) in presence of CsF in DMF.

Computed Properties of 870-50-8, Di-tert-butyl azodicarboxylate, also known as Di-tert-butyl azodicarboxylate, is a useful research compound. Its molecular formula is C₁₀H₁₈N₂O₄ and its molecular weight is 230.26 g/mol. The purity is usually 95%.
Di-tert-butyl azodicarboxylate is a reagent used in the electrophilic amination of β-keto esters catalyzed by an axially chiral guanidine. Building block in an enantioselective synthesis of 3,6-dihyropyridazines employing organocatalysts such a L-proline or (S)-2-pyrrolidinyl tetrazole. Utilized in the asymmetric Friedel-Crafts amination via a chiral organocatalyst.
Di-tert-butyl azodicarboxylate is a reagent used in the preparation of acyl hydrazinedicarboxylates via photoorganocatalytic hydroacylation of dialkyl azodicarboxylates with aldehydes in presence of phenylglyoxylic acid as photocatalyst., 870-50-8.

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

Ester is a chemical compound derived from an oxoacid (organic or inorganic) in which at least one –OH hydroxyl group is replaced by an –O– alkyl (alkoxy) group, 611-13-2, formula is C6H6O3, Name is Methyl furan-2-carboxylate. as in the substitution reaction of a carboxylic acid and an alcohol. Quality Control of 611-13-2.

Feng, Yunchao;Long, Sishi;Yan, Guihua;Jia, Wenlong;Sun, Yong;Tang, Xing;Zhang, Zehui;Zeng, Xianhai;Lin, Lu research published 《 Highly dispersed Co/N-rich carbon nanosheets for the oxidative esterification of biomass-derived alcohols: Insights into the catalytic performance and mechanism》, the research content is summarized as follows. Developing the active and environmentally friendly non-noble nano-catalysts is highly desired to transform biomass-derived platform into value chems. Herein, we report a low-cost and sustainable cobalt/nitrogen-doped carbon catalyst containing both metallic Co and Co-N components exhibits satisfying activity for the oxidative esterification of 5-hydroxymethylfurfural and other investigated alcs. in methanol without the base additive under mild conditions. Exptl. results show that an appropriate ratio of Co to Co-N is responsible for the high activity of the Co/Co-N/CN catalysts towards oxidative esterification. Theor. computational results demonstrate that the Co/Co-N group synergistically promotes electron transfer from the Co adatom to the surface oxygen atoms, facilitates O₂ adsorption and activation on the Co sites, and further reduces the energy barrier for the oxidation of alcs. to aldehydes, all of which contribute to the overall activity of oxidative esterification of alcs. to the corresponding esters. In addition to exhibiting superior intrinsic activity, the as-prepared Co/Co-N/CN catalyst also shows excellent stability and recyclability.

Quality Control of 611-13-2, Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
Methyl 2-furoate, also known as fema 2703 or methyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Methyl 2-furoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl 2-furoate is primarily located in the cytoplasm. Methyl 2-furoate is a sweet, fruity, and fungal tasting compound that can be found in a number of food items such as cocoa and cocoa products, potato, tamarind, and fruits. This makes methyl 2-furoate a potential biomarker for the consumption of these food products.
Methyl 2-furoate is a reactive compound that belongs to the family of sesquiterpene lactones. It has been shown to have phosphotungstic acid and hydrochloric acid reactivity, as well as nitrous and water vapor sensitivity. Methyl 2-furoate also reacts with radiation, which can be used for structural analysis. The compound is an intermediate in the synthesis of pluronic p123, which is used in fabricating biomedical devices. Methyl 2-furoate has been shown to have anti-inflammatory properties through its inhibitory effect on prostaglandin synthesis., 611-13-2.

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

Glycerides are fatty acid esters of glycerol; they are important in biology, being one of the main classes of lipids and comprising the bulk of animal fats and vegetable oils. 2495-37-6, formula is C11H12O2, Name is Benzyl methacrylate. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Synthetic Route of 2495-37-6.

Fang, Xianhe;Zhang, Nan;Chen, Si-Cong;Luo, Tuoping research published 《 Scalable Total Synthesis of (-)-Triptonide: Serendipitous Discovery of a Visible-Light-Promoted Olefin Coupling Initiated by Metal-Catalyzed Hydrogen Atom Transfer (MHAT)》, the research content is summarized as follows. An efficient and scalable total synthesis of (-)-triptonide is accomplished based on a metal-catalyzed hydrogen atom transfer (MHAT)-initiated radical cyclization. During the optimization of the key step, we discovered that blue LEDs significantly promoted the efficiency of reaction initiated by Co(TPP)-catalyzed MHAT. Further exploration and optimization of this catalytic system led to development of a dehydrogenative MHAT-initiated Giese reaction.

Synthetic Route of 2495-37-6, Benzyl methacrylate, also known as Benzyl methacrylate, is a useful research compound. Its molecular formula is C11H12O2 and its molecular weight is 176.21 g/mol. The purity is usually 95%.
Benzyl methacrylate is a chemical compound that belongs to the group of benzyl compounds. It has a copolymer structure with methyl ethyl methacrylate (MEMA) and hydroxyl groups. Benzyl methacrylate is produced by polymerization of benzyl chloride with allyl carbonate in the presence of radiation, forming a polymeric matrix. The morphology of this copolymer depends on the length of the benzyl chains and the concentration of MEMA., 2495-37-6.

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

Polyesters are important plastics, with monomers linked by ester moieties. Phosphoesters form the backbone of DNA molecules. 2495-37-6, formula is C11H12O2, Name is Benzyl methacrylate.Nitrate esters, such as nitroglycerin, are known for their explosive properties. Computed Properties of 2495-37-6.

Fang, Cheng;Zhou, Fuxiang;Zhu, Xiaolong research published 《 The application research of benzyl methacrylate (BzMA) in acrylate latex pressure-sensitive adhesives》, the research content is summarized as follows. The cyclic methacrylate monomer benzyl methacrylate (BzMA) was evaluated as an alternative to traditional Me methacrylate (MMA) as a hard monomer in the application of an acrylate latex pressure sensitive adhesive (PSA). The influences of BzMA on the resultant latex and PSA properties were comprehensively investigated. Both FTIR and ¹H NMR anal. indicated that BzMA could be successfully introduced into the latex PSA copolymer through emulsion polymerization TEM images illustrated that the synthesized latex particles are spherical and uniform. DSC and TGA results showed that the T_g of the copolymer was elevated, while thermal stability was first increased and then decreased with the introduction of BzMA. Besides, it was also found that the water resistance of the latex PSA was improved by the presence of BzMA, which was confirmed by water contact angle measurements. Furthermore, as the BzMA content increased, the gel content slightly decreased, while sol mol. weight (M_w, M_n) of the polymer increased. Finally, with respect to the adhesive properties of the PSA, it was observed that loop tack decreased, while shear strength increased with the incorporation of BzMA. 180° peel strength initially increased and then decreased with the addition of BzMA from 0 to 30 wt%, with a maximum value at 5 wt%.

Computed Properties of 2495-37-6, Benzyl methacrylate, also known as Benzyl methacrylate, is a useful research compound. Its molecular formula is C11H12O2 and its molecular weight is 176.21 g/mol. The purity is usually 95%.
Benzyl methacrylate is a chemical compound that belongs to the group of benzyl compounds. It has a copolymer structure with methyl ethyl methacrylate (MEMA) and hydroxyl groups. Benzyl methacrylate is produced by polymerization of benzyl chloride with allyl carbonate in the presence of radiation, forming a polymeric matrix. The morphology of this copolymer depends on the length of the benzyl chains and the concentration of MEMA., 2495-37-6.

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

Polyesters are important plastics, with monomers linked by ester moieties. Phosphoesters form the backbone of DNA molecules. 611-13-2, formula is C6H6O3, Name is Methyl furan-2-carboxylate.Nitrate esters, such as nitroglycerin, are known for their explosive properties. Application In Synthesis of 611-13-2.

Fan, Mengjiao;Li, Chao;Shao, Yuewen;Zhang, Shu;Gholizadeh, Mortaza;Hu, Xun research published 《 Pyrolysis of cellulose: Correlation of hydrophilicity with evolution of functionality of biochar》, the research content is summarized as follows. Biochar is a carbonaceous material from pyrolysis of biomass, the application of which is governed by its various properties such as the distribution of the functionalities and the associated hydrophilic/hydrophobic nature. This study particularly focused on the correlation of functionalities of biochar with its polarities by conducting the pyrolysis of cellulose from 200 to 700°C and the characterization of the biochar. The results demonstrated that -OH, instead of C=O or C-O-C, played decisive roles in formation of the biochar with hydrophilic surface. The results showed that the maximum of -OH abundance and the aliphatic C-H was reached at 440°C. The significant transition of oxygen-rich functionalities to carbon-rich functionalities occurred in the temperature from 460 to 700°C. The dominance of aromatization process above this temperature range resulted in the significant increase of hydrophobicity of the biochar. The hydrophilic surface was of importance for the use of biochar as support for promoting the dispersion of Cu in Cu/biochar by generating the bonding sites for chelating with Cu²⁺.

Application In Synthesis of 611-13-2, Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
Methyl 2-furoate, also known as fema 2703 or methyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Methyl 2-furoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl 2-furoate is primarily located in the cytoplasm. Methyl 2-furoate is a sweet, fruity, and fungal tasting compound that can be found in a number of food items such as cocoa and cocoa products, potato, tamarind, and fruits. This makes methyl 2-furoate a potential biomarker for the consumption of these food products.
Methyl 2-furoate is a reactive compound that belongs to the family of sesquiterpene lactones. It has been shown to have phosphotungstic acid and hydrochloric acid reactivity, as well as nitrous and water vapor sensitivity. Methyl 2-furoate also reacts with radiation, which can be used for structural analysis. The compound is an intermediate in the synthesis of pluronic p123, which is used in fabricating biomedical devices. Methyl 2-furoate has been shown to have anti-inflammatory properties through its inhibitory effect on prostaglandin synthesis., 611-13-2.

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

Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. 611-13-2, formula is C6H6O3, Name is Methyl furan-2-carboxylate. They 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. Electric Literature of 611-13-2.

Graves, Brian M.;Johnson, Tyler J.;Nishida, Robert T.;Dias, Ryan P.;Savareear, Benjamin;Harynuk, James J.;Kazemimanesh, Mohsen;Olfert, Jason S.;Boies, Adam M. research published 《 Comprehensive characterization of mainstream marijuana and tobacco smoke》, the research content is summarized as follows. Recent increases in marijuana use and legalization without adequate knowledge of the risks necessitate the characterization of the billions of nanoparticles contained in each puff of smoke. Tobacco smoke offers a benchmark given that it has been extensively studied. Tobacco and marijuana smoke particles are quant. similar in volatility, shape, d. and number concentration, albeit with differences in size, total mass and chem. composition Particles from marijuana smoke are on average 29% larger in mobility diameter than particles from tobacco smoke and contain 3.4 times more total mass. New measurements of semivolatile fractions determined that >97% of the mass and volume of the particles from either smoke source are comprised of semivolatile compounds For tobacco smoke and marijuana smoke, resp., 4350 and 2575 different compounds are detected, of which 670 and 536 (231 in common) are tentatively identified, and of these, 173 and 110 different compounds (69 in common) are known to cause neg. health effects through carcinogenic, mutagenic, teratogenic, or other toxic mechanisms. This study demonstrates striking similarities between marijuana and tobacco smoke in terms of their phys. and chem. properties.

Electric Literature of 611-13-2, Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
Methyl 2-furoate, also known as fema 2703 or methyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Methyl 2-furoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl 2-furoate is primarily located in the cytoplasm. Methyl 2-furoate is a sweet, fruity, and fungal tasting compound that can be found in a number of food items such as cocoa and cocoa products, potato, tamarind, and fruits. This makes methyl 2-furoate a potential biomarker for the consumption of these food products.
Methyl 2-furoate is a reactive compound that belongs to the family of sesquiterpene lactones. It has been shown to have phosphotungstic acid and hydrochloric acid reactivity, as well as nitrous and water vapor sensitivity. Methyl 2-furoate also reacts with radiation, which can be used for structural analysis. The compound is an intermediate in the synthesis of pluronic p123, which is used in fabricating biomedical devices. Methyl 2-furoate has been shown to have anti-inflammatory properties through its inhibitory effect on prostaglandin synthesis., 611-13-2.

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

Polyesters are important plastics, with monomers linked by ester moieties. Phosphoesters form the backbone of DNA molecules. 87-13-8, formula is C10H16O5, Name is Diethyl 2-(ethoxymethylene)malonate.Nitrate esters, such as nitroglycerin, are known for their explosive properties. Safety of Diethyl 2-(ethoxymethylene)malonate.

Gornischeff, Artur;Kruve, Anneli;Rebane, Riin research published 《 Characterization of wines with liquid chromatography electrospray ionization mass spectrometry: Quantification of amino acids via ionization efficiency values》, the research content is summarized as follows. Quantification of anal. results for the suspect and non-targeted screening is essential for obtaining meaningful insight from the measurements. Ionization efficiency predictions is a possible approach to enable quantitation without standard substances. This is, however, especially challenging for the anal. carried out by combining the full scan mode either with fragmentation experiments in data-dependent or data-independent acquisition mode. Here we investigate the correlation of ionization efficiency values measured in full scan mode with the response factors measured in multiple reaction monitoring (MRM) mode for derivatized amino acids. We observe good correlation (R² of 0.80) for 6-Aminoquinolyl-N-hydroxysuccinimidyl carbamate (AQC) derivatized amino acids. This encourages the use of the measured ionization efficiency values to estimate amino acid concentrations in different beverages. We apply the measured ionization efficiency values for estimating the concentration of amino acids for measurements done both in full scan as well as in MRM mode in wines and beers. We show that the calculated concentrations are in very good correlation with measured values (R² of 0.71 to 1.00). The method possesses average trueness of 70.5% and shows an insignificant matrix effect.

87-13-8, Diethyl ethoxymethylenemalonate is a useful research compound. Its molecular formula is C10H16O5 and its molecular weight is 216.23 g/mol. The purity is usually 95%.

Diethyl ethoxymethylidenemalonate is a matrix effect reagent used in analytical chemistry. It is often used as a substrate for the cycloaddition process, which produces malondialdehyde and hydrochloric acid. The UV-absorption of the malondialdehyde can be measured to determine the concentration of the sample. Diethyl ethoxymethylidenemalonate is also used as a dna template in binding constants, where it binds with amines to form complexes that are then analyzed by light emission. It has been shown to have an inhibitory effect on gyrase and trifluoroacetic acid, both enzymes involved in DNA replication., Safety of Diethyl 2-(ethoxymethylene)malonate

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

Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. 611-13-2, formula is C6H6O3, Name is Methyl furan-2-carboxylate. They 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. Computed Properties of 611-13-2.

Gomez, Juliana Pena;Velez, Juan Pablo Arrubla;Pinzon, Maria Alejandra;Arango, Jorge Augusto Montoya;Muriel, Andres Prieto research published 《 Chemical characterization and antiradical properties of pyroligneous acid from a preserved bamboo, Guadua angustifolia kunth》, the research content is summarized as follows. Pyroligneous acid (PA) was obtained by condensation of the vapors produced in the thermal decomposition of culms residues from Guadua angustifolia Kunth (G. angustifolia) cultivated in Colombia, with and without previous preservation treatment with borax salts. Chem. characterization by GC-MS showed that PA extracts has high content of phenolic compounds Mequinol, isocreosol, 4-ethylphenol, 4- ethyl-2-methoxyphenol, 3,5-dimethoxy-4-hydroxytoluene and 2,6-dimethoxyphenol were the most abundant substances, identified. The total phenolic content (TPC) and DPPH free radical scavenging activity, were investigated. TPC showed a concentration of 1.959 mg GA g^-1±0.010 and 3.844 mg GA g^-1±0.027 to PAC and PAS samples. These samples also exhibited high DPPH activity of 70.975%±0.921 and, 16.667%±0.298, resp. The chem. composition, TPC and DPPH results indicate that the PA extracts obtained from G. angustifolia may be used as a raw material in the food industry as natural preservative, in medicine as alternative to antibiotics and in agriculture as insect repellent and foliar fertilizer.

Computed Properties of 611-13-2, Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
Methyl 2-furoate, also known as fema 2703 or methyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Methyl 2-furoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl 2-furoate is primarily located in the cytoplasm. Methyl 2-furoate is a sweet, fruity, and fungal tasting compound that can be found in a number of food items such as cocoa and cocoa products, potato, tamarind, and fruits. This makes methyl 2-furoate a potential biomarker for the consumption of these food products.
Methyl 2-furoate is a reactive compound that belongs to the family of sesquiterpene lactones. It has been shown to have phosphotungstic acid and hydrochloric acid reactivity, as well as nitrous and water vapor sensitivity. Methyl 2-furoate also reacts with radiation, which can be used for structural analysis. The compound is an intermediate in the synthesis of pluronic p123, which is used in fabricating biomedical devices. Methyl 2-furoate has been shown to have anti-inflammatory properties through its inhibitory effect on prostaglandin synthesis., 611-13-2.

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

Glycerides are fatty acid esters of glycerol; they are important in biology, being one of the main classes of lipids and comprising the bulk of animal fats and vegetable oils. 611-13-2, formula is C6H6O3, Name is Methyl furan-2-carboxylate. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Reference of 611-13-2.

Goel, Reema;Reilly, Samantha M.;Valerio, Luis G. Jr. research published 《 A Computational Approach for Respiratory Hazard Identification of Flavor Chemicals in Tobacco Products》, the research content is summarized as follows. Flavor chems. contribute to the appeal and toxicity of tobacco products, including electronic nicotine delivery systems (ENDS). The assortment of flavor chems. available for use in tobacco products is extensive. In this study, a chem.-driven computational approach was used to evaluate flavor chems. based on intrinsic hazardous structures and reactivity of chems. A large library of 3012 unique flavor chems. was compiled from publicly available information. Next, information was computed and collated based on their (1) physicochem. properties, (2) Global Harmonization System (GHS) health hazard classification, (3) structural alerts linked to the chem.’s reactivity, instability, and/or toxicity, and (4) common substructure shared with FDA’s harmful and potentially harmful constituents (HPHCs) flavor chems. that are respiratory toxicants. Computational anal. of the constructed flavor library flagged 638 chems. with GHS classified respiratory health hazards, 1079 chems. with at least one structural alert, and 2297 chems. with substructural similarity to FDA’s established and proposed list of HPHCs. A subsequent anal. was performed on a subset of 173 chems. in the flavor library that are respiratory health hazards, contain structural alerts as well as flavor HPHC substructures. Four general toxicophore structures with an increased potential for respiratory toxicity were then identified. In summary, computational methods are efficient tools for hazard identification and understanding structure-toxicity relationship. With appropriate context of use and interpretation, in silico methods may provide scientific evidence to support toxicol. evaluations of chems. in or emitted from tobacco products.

611-13-2, Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.
Methyl 2-furoate, also known as fema 2703 or methyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Methyl 2-furoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, methyl 2-furoate is primarily located in the cytoplasm. Methyl 2-furoate is a sweet, fruity, and fungal tasting compound that can be found in a number of food items such as cocoa and cocoa products, potato, tamarind, and fruits. This makes methyl 2-furoate a potential biomarker for the consumption of these food products.
Methyl 2-furoate is a reactive compound that belongs to the family of sesquiterpene lactones. It has been shown to have phosphotungstic acid and hydrochloric acid reactivity, as well as nitrous and water vapor sensitivity. Methyl 2-furoate also reacts with radiation, which can be used for structural analysis. The compound is an intermediate in the synthesis of pluronic p123, which is used in fabricating biomedical devices. Methyl 2-furoate has been shown to have anti-inflammatory properties through its inhibitory effect on prostaglandin synthesis., Reference of 611-13-2

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