Category: esters-buliding-blocks

Dynamic combinatorial chemistry to identify binders of ThiT, an S-component of the energy-coupling factor transporter for thiamin was written by Monjas, Leticia;Swier, Lotteke J. Y. M.;Setyawati, Inda;Slotboom, Dirk J.;Hirsch, Anna K. H.. And the article was included in ChemMedChem in 2017.Reference of 19432-68-9 This article mentions the following:

We applied dynamic combinatorial chem. (DCC) to identify ligands of ThiT, the S-component of the energy-coupling factor (ECF) transporter for thiamin in Lactococcus lactis. We used a pre-equilibrated dynamic combinatorial library (DCL) and saturation-transfer difference (STD) NMR spectroscopy to identify ligands of ThiT. This is the 1st report in which DCC has been used for fragment growing to an ill-defined pocket, and one of the 1st reports for its application with an integral membrane protein as target. In the experiment, the researchers used many compounds, for example, Methyl 2-thienylacetate (cas: 19432-68-9Reference of 19432-68-9).

Methyl 2-thienylacetate (cas: 19432-68-9) 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.Reference of 19432-68-9

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Ester – Wikipedia,
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Regiospecific Synthesis of Bicyclo- and Heterobicyclo-gem-difluorocyclobutenes Using Functionalized Fluoroallenes and a Novel Mo-Catalyzed Intramolecular [2 + 2] Cycloaddition Reaction was written by Shen, Qilong;Hammond, Gerald B.. And the article was included in Journal of the American Chemical Society in 2002.Computed Properties of C10H14O4 This article mentions the following:

The synthesis of functionalized gem-difluoroallenes served as a platform for an unprecedented molybdenum-catalyzed intramol. allene-alkyne [2+2]-cycloaddition that produced difluorobicyclooctadienes, a hitherto unknown class of bicyclo- and heterobicyclo-CF₂-containing cyclobutenes. In the experiment, the researchers used many compounds, for example, Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9Computed Properties of C10H14O4).

Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9) 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. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Computed Properties of C10H14O4

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Stereospecific synthesis of chiral tertiary alkyl aryl ethers via Mitsunobu reaction with complete inversion of configuration was written by Shi, Yao-Jun;Hughes, David L.;McNamara, James M.. And the article was included in Tetrahedron Letters in 2003.Recommanded Product: 19444-23-6 This article mentions the following:

Mitsunobu reaction of (S)-EtCMe(OH)COOMe with 4-(benzyloxy)phenol provides (R)-4-PhCH₂OC₆H₄OCMeEtCOOMe in moderate yield at elevated temperatures (80-100鎺?. The S_N2 displacement pathway is evident by complete inversion of the (S)-alc. to the (R)-ether. Several analogous reactions were also performed. In the experiment, the researchers used many compounds, for example, Benzyl 2-hydroxy-2-methylpropanoate (cas: 19444-23-6Recommanded Product: 19444-23-6).

Benzyl 2-hydroxy-2-methylpropanoate (cas: 19444-23-6) 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 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: 19444-23-6

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Ester – Wikipedia,
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Chemistry of natural substances. VII. Furoquinoline derivatives by condensation of ethyl 2-propynyl malonate with aromatic amines was written by Reisch, Johannes. And the article was included in Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft in 1967.Category: esters-buliding-blocks This article mentions the following:

Under the reaction conditions which are stated by Baker, Lappin, and Riegel (1946) for the preparation of 3-substituted 4-hydroxyquinolin-2-one, malonic acid diarylamides and not 4-hydroxyquinolinones were obtained. By variation of the synthesis from prop-2-ynylmallonic ester and PhNH2 or MeOC5H4-NH2 resp. 5′-methylnordictamine and 5′-methylnorpseudodictaamine or 5′-methylnorfagarine (Ia) and 5′-methylnorpseudofagarine (Ib) resp. were prepared (Method A) A mixture of 11 g. di-Et prop-2-ynylmalonate (I) and 4.7 g. PhNH2 in 25 ml. Ph2O were refluxed 1 hr. to give 66% prop-2-ynylmalonic acid (II) dianilide (IIa), m. 217鎺?(EtOH). (Method B). To 3.8 g. freshly distilled PHNH2 in 150 ml. absolute Et2O was dropped 2 g. prop-2-ynylmalonic acid dichloride in 20 ml. Et2O with stirring and ice cooling to obtain 90% IIa. According to method A was prepared 48% of the corresponding di-O-anisidide, m. 147鎺?(EtOH) of II; 54% of the cyclohexylmalonic acid (III) dianilide, m. 303鎺?(EtOH) and from 6.65 g. di-Et cyclohexylmalonate (IV) and 3.1 g. p-MeOC6H4NH2, 3 g. di-p-anisidide derivative, m. 289-90鎺?(EtOH) of III, beside 1 g. p-anisidide Et ester derivative, m. 158-60鎺?(aqueous EtOH) of III. Heating 6 g. di-Et propylmalonate and 6 g. PhNH2 1 hr. at 190-200鎺?gave 50% propylmalonic acid dianilide (V), m. 200鎺?(EtOH). Hydrogenation of IIa in 80% MeOH at 0鎺?and 760 mm. gave V quant. A mixture of 6.65 g. IV and 2.32 g. PhNH2 in 12.5 ml. Ph2O was heated on the descending cooler until 2.5 ml. EtOH was distilled to give 83% 3-cyclohexyl-4-hydroxy-2(1H)-quinolinone (VI), m. 238-4鎺?(EtOH). Analogously prepared were 90% 6-methoxy derivative m. 235-6鎺?(EtOH), of VI, and 3-propyl-4-hydroxy-2(1H)quinolinone, m. 235鎺? A mixture of 22 g. I and 9.3 g. PhNH2 in 50 ml. was heated on the descending cooler until 10 ml. EtOH was distilled to obtain 74% 2-methylfuro[3,2-c]quinolinone (VII), identified by ir spectroscopy. Also obtained was 16% 2-methylfuro[2,3-b]quinolin-4-one (VIII), m. 275鎺?(HCONMe2H2O). Analogously were prepared 74% Ib m. 248-52鎺?(sublimes), and 13.5% Ia, m. 261鎺? In the experiment, the researchers used many compounds, for example, Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9Category: esters-buliding-blocks).

Diethyl 2-(prop-2-yn-1-yl)malonate (cas: 17920-23-9) 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 绾?valerolactone.Category: esters-buliding-blocks

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

Metal-Free Cross-Dehydrogenative C-O Coupling of Carbonyl Compounds with N-Hydroxyimides: Unexpected Selective Behavior of Highly Reactive Free Radicals at an Elevated Temperature was written by Krylov, Igor B.;Lopat’eva, Elena R.;Budnikov, Alexander S.;Nikishin, Gennady I.;Terent’ev, Alexander O.. And the article was included in Journal of Organic Chemistry in 2020.Quality Control of Methyl2-methylbutyrate This article mentions the following:

Cross-dehydrogenative C-O coupling of N-hydroxyimides with ketones, esters, and carboxylic acids was achieved employing the di-tert-Bu peroxide as a source of free radicals and a dehydrogenating agent. The proposed method is exptl. simple and demonstrates the outstanding efficiency for the challenging CH substrates, such as unactivated esters and carboxylic acids. It was shown that N-hydroxyphthalimide drastically affects the oxidative properties of t-BuOOt-Bu by intercepting the t-BuO^{閳?/sup> radicals with the formation of phthalimide-N-oxyl radicals, a species responsible for both hydrogen atom abstraction from the CH reagent and the selective formation of the C-O coupling product by selective radical cross-recombination. The practical applicability of the developed method was exemplified by the single-stage synthesis of com. reagent (known as Baran aminating reagent precursor) from isobutyric acid and N-hydroxysuccinimide, whereas in the standard synthetic approach, four stages are necessary. In the experiment, the researchers used many compounds, for example, Methyl2-methylbutyrate (cas: 868-57-5Quality Control of Methyl2-methylbutyrate).}

Methyl2-methylbutyrate (cas: 868-57-5) 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. 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.Quality Control of Methyl2-methylbutyrate

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Regioselective functionalization of nonactivated CH bonds. 2. Photochemical functionalization of the myristoyl group in 1,2-alkanediyl and o-phenylene 4-benzoylbenzoate myristates was written by Dors, Bernhard;Luftmann, Heinrich;Schaefer, Hans J.. And the article was included in Chemische Berichte in 1983.Recommanded Product: 3903-40-0 This article mentions the following:

Me(CH₂)₁₂CO₂QO₂CC₆H₄COPh-4 (Q = CH₂CH₂, trans-1,2-cyclohexanediyl, o-phenylene) were prepared and cyclized photochem. to I, which were converted to Me 7- to 13-oxomyristates. This ketofunctionalization of the remote CH₂ groups in myristic acid was more selective than in 4-PhCOC₆H₄CO₂(CH₂)_nMe (n = 11, 15, 16, 17), and the maximum functionalization occurred more toward the middle, rather than the end, of the chain. The solvent polarity had only a small effect on the selectivity. In the experiment, the researchers used many compounds, for example, 12-Methoxy-12-oxododecanoic acid (cas: 3903-40-0Recommanded Product: 3903-40-0).

12-Methoxy-12-oxododecanoic acid (cas: 3903-40-0) 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 contain a carbonyl center, which gives rise to 120鎺?C閳ユ弲閳ユ彊 and O閳ユ弲閳ユ彊 angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C閳ユ彊閳ユ弲 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. Recommanded Product: 3903-40-0

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

A Highly Stereoselective Organocatalytic Tandem Aminoxylation/Aza-Michael Reaction for the Synthesis of Tetrahydro-1,2-Oxazines was written by Zhu, Di;Lu, Min;Chua, Pei Juan;Tan, Bin;Wang, Fei;Yang, Xinhao;Zhong, Guofu. And the article was included in Organic Letters in 2008.Formula: C11H20O4 This article mentions the following:

A facile stereoselective synthesis of multifunctionalized tetrahydro-1,2-oxazines (THOs) has been achieved by the organocatalyzed asym. tandem 浼?aminoxylation/aza-Michael reaction for the C-O/C-N bond formations in moderate to good yields with excellent diastereo- (>99:1 dr) and enantioselectivities (92% to >99% ee). E.g., reaction of di-Me 2-(5-oxopentylidene)malonate (I) with nitrosobenzene, catalyzed by L-proline, gave 84% tetrahydro-1,2-oxazine II (98% ee). In the experiment, the researchers used many compounds, for example, malonic acid dibutyl ester (cas: 1190-39-2Formula: C11H20O4).

malonic acid dibutyl ester (cas: 1190-39-2) 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 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: C11H20O4

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Are In Silico Approaches Applicable As a First Step for the Prediction of e-Liquid Toxicity in e-Cigarettes? was written by Zarini, Daniele;Sangion, Alessandro;Ferri, Emanuele;Caruso, Enrico;Zucchi, Sara;Orro, Alessandro;Papa, Ester. And the article was included in Chemical Research in Toxicology in 2020.Electric Literature of C6H10O2 This article mentions the following:

Recent studies have raised concerns about e-cigarette liquid inhalation toxicity by reporting the presence of chems. with European Union CLP toxicity classification. In this scenario, the regulatory context is still developing and is not yet up to date with vaping current reality. Due to the paucity of toxicol. studies, robust data regarding which components in tent. In this study we applied computational methods for studied chems. as a useful tool for predicting the acute toxicity of chems. contained in e-liquids The purpose of t the potential health concerns associated with e-liquid ingredients, (b) to prioritize e-liquid ingredients by calculating the e-tox index, and (c) to estimate acute toxicity of e-liquid mixtures QSAR models were generated using QSARINS software to fill the acute toxicity data gap of 264 e-liquid ingredients. As a second step, the potential acute toxicity of e-liquids mixtures was evaluated. Our preliminary data suggest that a computational approa serve as a roadmap to enable regulatory bodies to better regulate e-liquid composition and to contribute to consumer health protection. In the experiment, the researchers used many compounds, for example, 5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7Electric Literature of C6H10O2).

5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7) 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. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 绾?valerolactone.Electric Literature of C6H10O2

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

Microbial diversity and chemical characteristics of Coffea canephora grown in different environments and processed by dry method was written by Pereira, Priscila Vargas;Bravim, Danielle Goncalves;Grillo, Renata Pancini;Bertoli, Larissa Diirr;Osorio, Vanessa Moreira;da Silva Oliveira, Daniela;da Cruz Pedrozo Miguel, Maria Gabriela;Schwan, Rosane Freitas;de Assis Silva, Samuel;Coelho, Jussara Moreira;Bernardes, Patricia Campos. And the article was included in World Journal of Microbiology & Biotechnology in 2021.Quality Control of Ethyl 2-hydroxybenzoate This article mentions the following:

This study aimed to assess the microbial diversity in Coffea canephora grown in four different environments of Espirito Santo state, Brazil. Coffee cherries of two different altitudes (300 and 600 m) and two terrain aspects (Southeast-facing and Northwest-facing slopes) were processed by the dry method. Samples were collected during the drying/fermentation process. Microorganisms were counted, isolated, and identified by MALDI-TOF, followed by sequencing of the ribosomal region. Sugars and organic acids were quantified by HPLC and volatile compounds of the roasted coffees were evaluated by GC-MS. Bacteria population presented a significant number of isolates as well as higher counts during the drying/fermentation process with respect to the population of yeasts. The principal genera of microorganisms found were Bacillus, Pichia, Candida, and Meyerozyma. Meyerozyma guilliermondii was the most frequent yeast in all environments. On the other hand, Pichia kluyveri was found only in coffee cherries from the 600 m altitude. The highest concentration of acetic and succinic acids observed was 6.06 mg/g and 0.84 mg/g, resp. Sucrose concentrations ranged from 0.68 to 5.30 mg/g, fructose from 1.30 to 4.60 mg/g, and glucose from 0.24 to 1.25 mg/g. Thirty-six volatile compounds, belonging to the groups of pyrazines, alcs., aldehydes, ketones, and furans were identified in roasted coffee, with differences between altitude and terrain aspects. Information about microbial diversity is crucial to better understand the coffee quality and distinct characteristics of coffee produced in different environments. Graphic abstract: [graphic not available: see fulltext] In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6Quality Control of Ethyl 2-hydroxybenzoate).

Ethyl 2-hydroxybenzoate (cas: 118-61-6) 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.Quality Control of Ethyl 2-hydroxybenzoate

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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Evolution Analysis of Free Fatty Acids and Aroma-Active Compounds during Tallow Oxidation was written by Song, Shiqing;Zheng, Feiting;Tian, Xiaoyan;Feng, Tao;Yao, Lingyun;Sun, Min;Shi, Lei. And the article was included in Molecules in 2022.Application In Synthesis of 5-Ethyldihydrofuran-2(3H)-one This article mentions the following:

To explore the role of fatty acids as flavor precursors in the flavor of oxidized tallow, the volatile flavor compounds and free fatty acid (FFAs) in the four oxidization stages of tallow were analyzed via gas chromatog. (GC)-mass spectrometry (MS), the aroma characteristics of them were analyzed by GC-olfactory (GC-O) method combined with sensory anal. and partial least-squares regression (PLSR) anal. 12 common FFAs and 35 key aroma-active compounds were obtained. Combined with the results of odor activity value (OAV) and FD factor, benzaldehyde was found to be an important component in unoxidized tallow. (E,E)-2,4-Heptadienal, (E,E)-2,4-decadienal, (E)-2-nonenal, octanal, hexanoic acid, hexanal and (E)-2-heptenal were the key compounds involved in the tallow flavor oxidation The changes in FFAs and volatile flavor compounds during oxidation and the metabolic evolution of key aroma-active compounds are systematically summarized in this study. The paper also provides considerable guidance in oxidation control and meat flavor product development. In the experiment, the researchers used many compounds, for example, 5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7Application In Synthesis of 5-Ethyldihydrofuran-2(3H)-one).

5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is 绾?valerolactone.Application In Synthesis of 5-Ethyldihydrofuran-2(3H)-one

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