Month: February 2023

Conjugate addition of dialkylaluminum chlorides to alkylidenemalonic acid derivatives was written by Maas, Steffen;Stamm, Armin;Kunz, Horst. And the article was included in Synthesis in 1999.Related Products of 10203-58-4 This article mentions the following:

Complete regioselectivity is achieved in conjugate addition of dialkylaluminum chlorides with alkylidenemalonic esters, alkylidenecyanoacetates, and alkylidenemalononitrile to give 灏?branched carboxylate derivatives Sterically demanding products containing quaternary C atoms are obtained in good yields. In the case of Et₂AlCl, accompanying reduction of the substrates can be suppressed by application of BF₃ as an assisting Lewis acid. In the experiment, the researchers used many compounds, for example, Diethyl isobutylmalonate (cas: 10203-58-4Related Products of 10203-58-4).

Diethyl isobutylmalonate (cas: 10203-58-4) 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. 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.Related Products of 10203-58-4

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

Copper-Mediated Oxidative Transformation of N-Allyl Enamine Carboxylates toward Synthesis of Azaheterocycles was written by Toh, Kah Kah;Biswas, Anup;Wang, Yi-Feng;Tan, Yun Yun;Chiba, Shunsuke. And the article was included in Journal of the American Chemical Society in 2014.Formula: C9H10O3S This article mentions the following:

A method for synthesis of 3-azabicyclo[3.1.0]hex-2-enes has been developed by intramol. cyclopropanation of readily available N-allyl enamine carboxylates. Two complementary reaction conditions, CuBr-mediated aerobic and CuBr₂-catalyzed-PhIO₂-mediated systems effectively induced stepwise cyclopropanation via carbocupration of alkenes. Oxidative cyclopropane ring-opening of 5-substituted 3-azabicyclo[3.1.0]hex-2-enes was also developed for synthesis of highly substituted pyridines. In addition, diastereoselective reduction of 3-azabicyclo[3.1.0]hex-2-enes to 3-azabicyclo[3.1.0]hexanes was achieved using NaBH₃CN in the presence of acetic acid. In the experiment, the researchers used many compounds, for example, Ethyl 3-oxo-3-(thiophen-2-yl)propanoate (cas: 13669-10-8Formula: C9H10O3S).

Ethyl 3-oxo-3-(thiophen-2-yl)propanoate (cas: 13669-10-8) 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. 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.Formula: C9H10O3S

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

Deuterated Clopidogrel Analogues as a New Generation of Antiplatelet Agents was written by Zhu, Yaoqiu;Zhou, Jiang;Jiao, Bo. And the article was included in ACS Medicinal Chemistry Letters in 2013.Electric Literature of C7H8O2S This article mentions the following:

Clopidogrel (CPG) is an antithrombotic prodrug that needs hepatic cytochrome P 450 (CYP) enzymes for its bioactivation. The clin. effects of CPG have been associated with high intersubject variability and a certain level of resistance. Recently, comprehensive biotransformation studies of CPG support that the observed clin. uncertainty stems from the low bioactivation efficiency, which is attributed to extensive attritional metabolism (e.g., hydrolysis of the Me ester functionality and oxidation of the piperidine moiety). With the goal of potentiating the desired thiophene 2-oxidation through minimal structural modification, we have adopted the strategy of targeted metabolism shift and have designed and synthesized deuterated piperidine analogs of CPG. In vitro studies showed that the prodrug activation percentages have been significantly increased for the deuterated analogs as a result of stability enhancement of the piperidine moiety. In a pharmacol. study with a rat model, oral administration of the deuterated analogs also demonstrated higher inhibitory activity than that of CPG against ADP (ADP) induced platelet aggregation. These deuterated analogs represent a new generation of antiplatelet agents with the potential to overcome the major clin. drawbacks of CPG. In the experiment, the researchers used many compounds, for example, Methyl 2-thienylacetate (cas: 19432-68-9Electric Literature of C7H8O2S).

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. 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 C7H8O2S

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

Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor was written by Spencer, Emma S.;Dale, Edward J.;Gommans, Aimee L.;Rutledge, Malcolm T.;Vo, Christine T.;Nakatani, Yoshio;Gamble, Allan B.;Smith, Robin A. J.;Wilbanks, Sigurd M.;Hampton, Mark B.;Tyndall, Joel D. A.. And the article was included in European Journal of Medicinal Chemistry in 2015.Formula: C8H6FNS This article mentions the following:

Macrophage migration inhibitory factor (MIF) is a pleiotropic cytokine that has roles in the innate immune response, and also contributes to inflammatory disease. While the biol. properties of MIF are closely linked to protein-protein interactions, MIF also has tautomerase activity. Inhibition of this activity interferes with the interaction of MIF with protein partners e.g. the CD74 receptor, and tautomerase inhibitors show promise in disease models including multiple sclerosis and colitis. Isothiocyanates inhibit MIF tautomerase activity via covalent modification of the N-terminal proline. We systematically explored variants of benzyl and phenethyl isothiocyanates, to define determinants of inhibition. In particular, substitution with hydroxyl, chloro, fluoro and trifluoro moieties at the para and meta positions were evaluated. In assays on treated cells and recombinant protein, the IC₅₀ varied from 250 nM to >100 娓璏. X-ray crystal structures of selected complexes revealed that two binding modes are accessed by some compounds, perhaps owing to strain in short linkers between the isothiocyanate and aromatic ring. The variety of binding modes confirms the existence of two subsites for inhibitors and establishes a platform for the development of potent inhibitors of MIF that only need to target one of these subsites. In the experiment, the researchers used many compounds, for example, 4-Fluorobenzylisothiocyanate (cas: 2740-88-7Formula: C8H6FNS).

4-Fluorobenzylisothiocyanate (cas: 2740-88-7) 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. Formula: C8H6FNS

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

Hydrophobically modified phosphogypsum and its application in polypropylene composites was written by Liu, Hao;Nie, Chenchen;Li, Hongping;Xie, Guiming;Cao, Jianxin. And the article was included in Construction and Building Materials in 2022.Recommanded Product: 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) This article mentions the following:

Phosphogypsum (PG) is a solid waste residue in the production of phosphoric acid by the wet process, and many deposits of this waste pollute the environment. Anhydrous Phosphogypsum (APG) was prepared by pretreatment of PG, after which its surface was hydroxylated by NaOH solution The surface hydrophobic modification of APG was achieved by grafting 3-(methacryloxy)propyltrimethoxysilane (KH570), alkoxytris(dioctyl pyrophosphate acyloxy) titanate (TCA-L38), and stearic acid (SA), resp., on hydroxylated APG surfaces. The chem. surface structure and properties of the APG materials were determined, and the mechanism of the hydrophobic surface modification was discussed. Finally, the modified APG was used as polypropylene (PP) filler to prepare PP composites by melt blending. The results showed that the hydroxyl content on the surface of APG was significantly increased after hydroxylation, which significantly increased the grafting rate of KH570, SA, and TCA-L38 on the surface of APG. KH570, SA, and TCA-L38 could react with the hydroxyl group of APG, which were closely adsorbed on the surface of APG by chem. adsorption. The water contact angles of APG-OH-KH570, APG-OH-SA, and APG-OH-TCA were 80.52鎺? 124.99鎺? and 123.77鎺? resp. The surface hydroxylation and hydrophobic modification of APG significantly improved the compatibility and interfacial interaction between APG and PP. The mech. properties APG-OH-KH570/PP, APG-OH-TCA/PP, and APG-OH-SA/PP composites were better than those of pure PP. In the experiment, the researchers used many compounds, for example, 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) (cas: 6683-19-8Recommanded Product: 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate)).

2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate) (cas: 6683-19-8) 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. 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.Recommanded Product: 2,2-Bis(((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)methyl)propane-1,3-diyl bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate)

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

Effect of gamma-irradiation and extrusion on the physicochemical, thermal and aroma-active compounds of rice flour was written by Ayseli, Mehmet Turan;Coskun, Ismail. And the article was included in Radiation Physics and Chemistry in 2022.SDS of cas: 695-06-7 This article mentions the following:

Food irradiation seems to be an effective and safe method for preventing microbial and insect contamination in cereals. Interestingly, the determination of the aroma-active compounds in irradiated and extruded rice flour does not yet exist. This study aimed to investigate aroma and aroma-active compounds of non-irradiated rice flour (NIRF) and irradiated and processed rice flour (IPRF) by the SPME method combined with GC-MS-O. In the present study, twenty-three aroma-active compounds in the NIRF sample while fifteen in the IPRF sample were identified with 1.6-4.9 odor intensity scores. Hexanal [4.9], nonanal [4.4], heptanal [3.9], decanal [3.3], 3-Octen-2-one [3.1] and were detected as key odorants in all samples. Whereas, 2-penthylfuran [3.8], octanal [3.8], nonanal [4.5], and benzaldehyde [2.1] were clearly higher in the IPRF sample, considering NIRF. The amount of hexanal which can be considered as irradiation odor (IO), has been increased due to the food irradiation process. In the experiment, the researchers used many compounds, for example, 5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7SDS of cas: 695-06-7).

5-Ethyldihydrofuran-2(3H)-one (cas: 695-06-7) 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 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. SDS of cas: 695-06-7

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

In vivo evaluation of biocompatibility and immune modulation potential of poly(caprolactone)-poly(ethylene glycol)-poly(caprolactone)-gelatin hydrogels enriched with nano-hydroxyapatite in the model of mouse was written by Alipour, Mahdieh;Ashrafihelan, Javad;Salehi, Roya;Aghazadeh, Zahra;Rezabakhsh, Aysa;Hassanzadeh, Armin;Firouzamandi, Masomeh;Heidarzadeh, Morteza;Rahbarghazi, Reza;Aghazadeh, Marziyeh;Saghati, Sepideh. And the article was included in Journal of Biomaterials Applications in 2021.Application In Synthesis of 5-Ethyldihydrofuran-2(3H)-one This article mentions the following:

Biocompatible, biodegradable, and injectable hydrogels are a novel and promising approach for bone regeneration. In this study, poly(caprolactone)-poly(ethylene glycol)-poly(caprolactone) (PCL-PEG-PCL), PCL-PEG-PCL-gelatin (Gel), PCL-PEG-PCL-Gel/nano-hydroxyapatite (nHA) injectable hydrogels were synthesized and evaluated in a mouse model of s.c. transplantation after 14 days. PCL-PEG-PCL-Gel and PCL-PEG-PCL-Gel/nHA hydrogels were fabricated with in situ precipitation method. Structure, intermol. interaction, and the reaction between the PCL-PEG-PCL, Gel, and nHA were evaluated using a scanning electron microscope (SEM), Fourier-transform IR spectroscopy (FT-IR), proton NMR (H-NMR), and carbon NMR (C-NMR). Fourteen days after s.c. injection, the existence of an immune system reaction was investigated using Hematoxylin and Eosin (H&E) staining. Using immunofluorescence imaging, the number of CD68⁺ cells was determined in the periphery of the hydrogel. The CD8/CD4 lymphocyte ratio was also calculated in blood samples. We monitored the expression of CCL-2, BCL-2, IL-10, and CD31 using real-time PCR assay. The chem. evaluation revealed the successful integration of Gel and nHA to the PCL-PEG-PCL backbone. Histol. examination showed the lack of inflammation at the site of injection. No toxicol. effects were determined in hepatic and renal tissues. The addition of nHA to the PCL-PEG-PCL-Gel decreased biodegradation time. None of the hydrogels caused statistically significant differences in the number of CD68 cells (p > 0.05). The CD8/CD4 lymphocyte ratio remained unchanged in all groups (p > 0.05). Compared to the PCL-PEG-PCL group, the addition of nHA and Gel increased the expression of CCL-2, BCL-2, IL-10, and CD31 (p < 0.05). In conclusion, the current study showed that PCL-PEG-PCL-Gel/nHA hydrogels could be used in in vivo conditions without prominent toxic effects and inflammatory responses. 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. 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.Application In Synthesis of 5-Ethyldihydrofuran-2(3H)-one

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

Catalytic synthesis of 2,2′-arylmethylenebis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ones) and 3,3,6,6-tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-diones was written by Dikusar, E. A.;Potkin, V. I.;Kozlov, N. G.;Pavlyuchenkova, A. S.;Murashova, M. Yu.;Petkevich, S. K.;Kletskov, A. V.;Polikarpov, A. P.;Ogorodnikova, M. M.;Zolotar’, R. M.;Chepik, O. P.. And the article was included in Russian Journal of Organic Chemistry in 2013.Name: 4-Formyl-2-methoxyphenyl isobutyrate This article mentions the following:

Hexahydroxanthenediones I [R = Ph, 4-HOC₆H₄, 4-MeOC₆H₄, 4-HO₂CC₆H₄, 2,4-(HO)₂C₆H₃, 2-HO-3-MeOC₆H₃, 3-HO-4-MeOC₆H₃, 1,3-benzodioxol-5-yl, 3-MeO-4-HOC₆H₃, 2-Br-4,5-(MeO)₂C₆H₂, 3-MeO-4-R¹COOC₆H₃, 3-EtO-4-HOC₆H₃, 3-EtO-4-R¹COOC₆H₃, 3-MeO-4-R²COOC₆H₃, 3-EtO-4-R²COOC₆H₃, 3-MeO-4-R³COOC₆H₃, 3-EtO-4-R³COOC₆H₃, 3-MeO-4-R⁴COOC₆H₃, 3-EtO-4-R⁴COOC₆H₃; R¹ = Me(CH₂)_n, Me₂CH, Me₂CHCH₂, Me₃CH, Me₂CHCH₂CH₂, Ph; R² = 5-phenyl-3-isoxazolyl; R³ = 5-(4-methylphenyl)-3-isoxazolyl; R⁴ = 4,5-dichloro-3-isothiazolyl; n = 0-4, 8, 11, 16] were prepared in two steps from aryl aldehydes RCHO and dimedone (5,5-dimethyl-1,3-cyclohexanedione) or from acid chlorides R³COCl or R⁴COCl and I [R = 3-MeO-4-HOC₆H₄, 3-EtO-4-HOC₆H₄]. Condensation of benzaldehydes RCHO [R = Ph, 4-HOC₆H₄, 4-MeOC₆H₄, 4-HO₂CC₆H₄, 2,4-(HO)₂C₆H₃, 2-HO-3-MeOC₆H₃, 3-HO-4-MeOC₆H₃, 1,3-benzodioxol-5-yl, 3-MeO-4-HOC₆H₃, 2-Br-4,5-(MeO)₂C₆H₂, 3-MeO-4-R¹COOC₆H₃, 3-EtO-4-HOC₆H₃, 3-EtO-4-R¹COOC₆H₃, 3-MeO-4-R²COOC₆H₃, 3-EtO-4-R²COOC₆H₃, 3-MeO-4-R³COOC₆H₃, 3-EtO-4-R³COOC₆H₃, 3-MeO-4-R⁴COOC₆H₃, 3-EtO-4-R⁴COOC₆H₃; R¹ = Me(CH₂)_n, Me₂CH, Me₂CHCH₂, Me₃CH, Me₂CHCH₂CH₂, Ph; R² = 5-phenyl-3-isoxazolyl; n = 0-4, 8, 11, 16] with dimedone gave arylmethylenebis(dimethylhydroxycyclohexenones) (or in some cases provided I directly). Cyclocondensation of the intermediate arylmethylenebis(dimethylhydroxycyclohexenones) in the presence of the sulfo cation exchanger FIBAN K-1 gave hexahydroxanthenediones. In some cases, the arylisoxazolylcarboxylic and dichloroisothiazolylcarboxylic esters underwent partial or full hydrolysis during the (attempted) preparation of the corresponding hexahydroxanthenediones. In the experiment, the researchers used many compounds, for example, 4-Formyl-2-methoxyphenyl isobutyrate (cas: 20665-85-4Name: 4-Formyl-2-methoxyphenyl isobutyrate).

4-Formyl-2-methoxyphenyl isobutyrate (cas: 20665-85-4) 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. 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.Name: 4-Formyl-2-methoxyphenyl isobutyrate

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

A series of novel HDAC inhibitors with anthraquinone as a cap group was written by Zou, Yefang;Cao, Zhuoxian;Wang, Jie;Chen, Xiaoxue;Chen, Yan-qin;Li, Yan;Liu, Jingzi;Zhao, Yonglong;Wang, Aimin;He, Bin. And the article was included in Chemical & Pharmaceutical Bulletin in 2020.Recommanded Product: 3903-40-0 This article mentions the following:

Although anthraquinone derivatives possess significant antitumor activity, most of them also displayed those side effects like cardiotoxicity, mainly owing to their inhibition of topoisomerase II of DNA repair mechanisms. Our raised design strategy by switching therapeutic target from topoisomerase II to histone deacetylase (HDAC) has been applied to the design of anthraquinone derivatives in current study. Consequently, a series of novel HDAC inhibitors with a tricylic diketone of anthraquinone as a cap group have been synthesized. After screening and evaluation, compounds 4b, 4d, 7b and 7d have displayed the comparable inhibition in enzymic activity and cell proliferation than that of Vorinostat (SAHA). Notably, compound 4b showed certain selectivity of antiproliferative effects on cancer cell lines over non-cancer cell lines. 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. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. 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.Recommanded Product: 3903-40-0

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

In vitro and in silico genetic toxicity screening of flavor compounds and other ingredients in tobacco products with emphasis on ENDS was written by Hung, Pei-Hsuan;Savidge, Matthew;De, Mamata;Kang, Jueichuan;Healy, Sheila M.;Valerio, Luis G. Jr.. And the article was included in Journal of Applied Toxicology in 2020.Product Details of 659-70-1 This article mentions the following:

Electronic nicotine delivery systems (ENDS) are regulated tobacco products and often contain flavor compounds Given the concern of increased use and the appeal of ENDS by young people, evaluating the potential of flavors to induce DNA damage is important for health hazard identification. In this study, alternative methods were used as prioritization tools to study the genotoxic mode of action (MoA) of 150 flavor compounds In particular, clastogen-sensitive (绾琀2AX and p53) and aneugen-sensitive (p-H3 and polyploidy) biomarkers of DNA damage in human TK6 cells were aggregated through a supervised three-pronged ensemble machine learning prediction model to prioritize chems. based on genotoxicity. In addition, in silico quant. structure-activity relationship (QSAR) models were used to predict genotoxicity and carcinogenic potential. The in vitro assay identified 25 flavors as pos. for genotoxicity: 15 clastogenic, eight aneugenic and two with a mixed MoA (clastogenic and aneugenic). Twenty-three of these 25 flavors predicted to induce DNA damage in vitro are documented in public literature to be in e-liquid or in the aerosols produced by ENDS products with youth-appealing flavors and names. QSAR models predicted 46 (31%) of 150 compounds having at least one pos. call for mutagenicity, clastogenicity or rodent carcinogenicity, 49 (33%) compounds were predicted neg. for all three endpoints, and remaining compounds had no prediction call. In the experiment, the researchers used many compounds, for example, Isopentyl 3-methylbutanoate (cas: 659-70-1Product Details of 659-70-1).

Isopentyl 3-methylbutanoate (cas: 659-70-1) 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. 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.Product Details of 659-70-1

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