Tag: 100-200

High-Resolution Rotational Spectroscopy and Interstellar Search for Isopropyl Isothiocyanate was written by Xu, Yugao;Zhang, Jiaqi;Li, Wenqin;Li, Juan;Feng, Gang. And the article was included in ACS Earth and Space Chemistry in 2021.Computed Properties of C4H7NS The following contents are mentioned in the article:

The pure rotational spectrum of iso-Pr isothiocyanate was measured using a supersonic-jet Fourier transform microwave spectrometer in the frequency region of 2-20 GHz. The rotational transition assignments were extended to the monosubstituted ¹³C, one ³⁴S, and one ¹⁵N isotopic species in natural abundance. The exptl. measurements yielded accurate spectroscopic parameters including rotational constants, quantic centrifugal distortion constants, and ¹⁴N nuclear quadrupole coupling constants The determined rotational constants were used to derive the skeleton structure of iso-Pr isothiocyanate. Rotational spectroscopy and structural analyses provide unambiguous evidence that the trans form of the mol. is the global min. Based on the spectroscopic results, an astronomical search for iso-Pr isothiocyanate toward Sgr B2(N) was carried out using a Shanghai Tianma radio telescope (TMRT); however, none of the predicted rotational transitions were detected. The upper limits for the abundance of trans (CH₃)₂CHNCS relative to H₂ in Sgr B2(N) were estimated to be X((CH₃)₂CHNCS) < 8 x 10^-12. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Computed Properties of C4H7NS).

Isopropylisothiocyanate (cas: 2253-73-8) 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.Computed Properties of C4H7NS

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

High-Resolution Rotational Spectroscopy and Interstellar Search for Isopropyl Isothiocyanate was written by Xu, Yugao;Zhang, Jiaqi;Li, Wenqin;Li, Juan;Feng, Gang. And the article was included in ACS Earth and Space Chemistry in 2021.Recommanded Product: Isopropylisothiocyanate The following contents are mentioned in the article:

The pure rotational spectrum of iso-Pr isothiocyanate was measured using a supersonic-jet Fourier transform microwave spectrometer in the frequency region of 2-20 GHz. The rotational transition assignments were extended to the monosubstituted ¹³C, one ³⁴S, and one ¹⁵N isotopic species in natural abundance. The exptl. measurements yielded accurate spectroscopic parameters including rotational constants, quantic centrifugal distortion constants, and ¹⁴N nuclear quadrupole coupling constants The determined rotational constants were used to derive the skeleton structure of iso-Pr isothiocyanate. Rotational spectroscopy and structural analyses provide unambiguous evidence that the trans form of the mol. is the global min. Based on the spectroscopic results, an astronomical search for iso-Pr isothiocyanate toward Sgr B2(N) was carried out using a Shanghai Tianma radio telescope (TMRT); however, none of the predicted rotational transitions were detected. The upper limits for the abundance of trans (CH₃)₂CHNCS relative to H₂ in Sgr B2(N) were estimated to be X((CH₃)₂CHNCS) < 8 x 10^-12. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Recommanded Product: Isopropylisothiocyanate).

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. 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: Isopropylisothiocyanate

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

Excimer laser photofragmentation/fragment detection for analysis of the oxygenated hydrocarbon ethyl-3-ethoxypropionate: implications for atmospheric monitoring was written by Dalyander, P. S.;Hahn, D. W.. And the article was included in Applied Spectroscopy in 2008.Category: esters-buliding-blocks The following contents are mentioned in the article:

The use of ArF excimer laser photofragmentation/fragment detection (PF/FD) is considered for the characterization of gaseous Et-3-ethyoxypropionate (EEP), a representative solvent within the class of oxygenated volatile organic compounds (VOCs). PF/FD measurements of EEP resulted in identification of the resulting photofragments as C₂ and CH, allowing photofragmentation pathways to be proposed for the parent mol. for the 1st time. PF/PD measurements of EEP recorded in the presence of sodium-based aerosol particles resulted in a reduced signal from the EEP, indicating adsorption onto the particulates, thereby demonstrating proof-of-concept that PF/FD can be used to study heterogeneous chem. reactions relevant to atm. chem. Finally, both time-integrated and time-resolved measurements of the EEP photofragmentation signal in varying concentrations of oxygen revealed that oxygen effectively acts as a dynamic quencher of the EEP signal. In consideration of oxygen quenching, care must be taken in calibrating/analyzing data in selected applications of PF/FD for VOC characterization (such as combustion emission monitoring) to account for the potential variability of oxygen concentration This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Category: esters-buliding-blocks).

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. 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.Category: esters-buliding-blocks

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

Access to Metal-Bridged Osmathiazine Derivatives by a Formal [4+2] Cyclization was written by Li, Jinhua;Lin, Yu-Mei;Zhang, Hong;Chen, Yuan;Lin, Zhenyang;Xia, Haiping. And the article was included in Chemistry – A European Journal in 2019.Synthetic Route of C4H7NS The following contents are mentioned in the article:

Treatment of osmacyclopentadiene derivatives 1 with Ph or iso-Pr isothiocyanate gave the fused five and six-membered osmacycles 2–5 by a formal [4+2] cyclization. The facile protonation of the newly generated exocyclic imine in complexes 2–5 afforded conjugation-extended osmacycle derivatives 6–9. Compounds 2–9 each contain two main-group heteroatoms (N and S) in the fused six-membered ring located at the ortho (for S) and para (for N) positions relative to the osmium center; these species can be regarded as rare osma-1,3-thiazine derivatives and represent the first fused metallathiazine derivatives In contrast to the non-planar organic 6H-1,3-thiazine, nearly coplanar metallathiazines 8 and 9 can be achieved by tuning the groups on the two nitrogen atoms. These unique metal-bridged osma-1,3-thiazine derivatives exhibit remarkable stabilities, broad spectral absorptions spanning the visible spectra, and considerable photothermal properties, which suggests their potential applications in material science. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Synthetic Route of 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. 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.Synthetic Route of C4H7NS

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

Access to Metal-Bridged Osmathiazine Derivatives by a Formal [4+2] Cyclization was written by Li, Jinhua;Lin, Yu-Mei;Zhang, Hong;Chen, Yuan;Lin, Zhenyang;Xia, Haiping. And the article was included in Chemistry – A European Journal in 2019.SDS of cas: 2253-73-8 The following contents are mentioned in the article:

Treatment of osmacyclopentadiene derivatives 1 with Ph or iso-Pr isothiocyanate gave the fused five and six-membered osmacycles 2–5 by a formal [4+2] cyclization. The facile protonation of the newly generated exocyclic imine in complexes 2–5 afforded conjugation-extended osmacycle derivatives 6–9. Compounds 2–9 each contain two main-group heteroatoms (N and S) in the fused six-membered ring located at the ortho (for S) and para (for N) positions relative to the osmium center; these species can be regarded as rare osma-1,3-thiazine derivatives and represent the first fused metallathiazine derivatives In contrast to the non-planar organic 6H-1,3-thiazine, nearly coplanar metallathiazines 8 and 9 can be achieved by tuning the groups on the two nitrogen atoms. These unique metal-bridged osma-1,3-thiazine derivatives exhibit remarkable stabilities, broad spectral absorptions spanning the visible spectra, and considerable photothermal properties, which suggests their potential applications in material science. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8SDS of cas: 2253-73-8).

Isopropylisothiocyanate (cas: 2253-73-8) 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.SDS of cas: 2253-73-8

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

Effect of cultivar, pasteurization and storage on the volatile and taste compounds of strawberry puree was written by Teribia, Natalia;Buve, Carolien;Bonerz, Daniel;Aschoff, Julian;Hendrickx, Marc;Loey, Ann Van. And the article was included in LWT–Food Science and Technology in 2021.Application of 2198-61-0 The following contents are mentioned in the article:

An untargeted GC-MS approach was performed to study the stability of the volatile fraction and taste of five different single-cultivar strawberry purees during pasteurization (95°C/1 min) and accelerated storage (14 d at 35°C). The PLS-DA results showed that the volatile fraction varied markedly among the cultivars in fresh purees; with Honeoye and Sengana exhibiting the most distinctive profiles with more than 8 discriminative markers. However, the differences among the five cultivars remained similar upon pasteurization and storage. Pasteurization generally resulted in changes on the volatile fraction, that could be cultivar dependent, and decrease in glucose and fructose. The contents of hexanal, alcs. and some esters decreased whereas acetate esters increased. During storage, losses of esters, alc. terpenes, hexanal and the formation of off-flavors (e.g. di-Me sulfide, α-terpineol and hydrocarbons) occurred for all cultivars, whereas sugar contents remained constant Food manufactures should pay attention to an adequate raw material selection as the strawberry cultivar strongly influences the volatile fraction and taste of the resulting puree after pasteurization and during storage. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application of 2198-61-0).

Isopentyl hexanoate (cas: 2198-61-0) 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.Application of 2198-61-0

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

Target exposure values with regard to repeated dose toxicity in the framework of an easy-to-use workplace control scheme was written by Roller, M.. And the article was included in Schriftenreihe der Bundesanstalt fuer Arbeitsschutz und Arbeitsmedizin, Forschung in 2005.Recommanded Product: Ethyl 3-ethoxypropanoate The following contents are mentioned in the article:

By computer search, about 170 substances were found in the data base IUCLID which satisfied the following conditions: no MAK-value existent, no category 1 or 2 classification of mutagenicity, carcinogenicity or toxicity to reproduction, at least one IUCLID entry of an inhalation study of more than one day duration. Ninety nine of these substances could be grouped into four classes of chronic toxicity after target exposure values were derived with methods similar to the German ARW-concept. The allocation of the substances to the classes of chronic toxicity – based on IUCLID data – was compared with the allocation of the substances to the hazard bands of the British system COSSH Essentials – based on R-phrases. For about 2 thirds of the substances the uncertainty of the target exposure value and the class allocation is limited due to less satisfying input data. Despite the uncertainties, the anal. showed that in the sense of health protection not only R-phrases but also further toxicol. information should be incorporated into simple concepts of control methods, e.g. in terms of target exposure values, if derivation or control of formal occupational exposure limit values is not feasible. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Recommanded Product: Ethyl 3-ethoxypropanoate).

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

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

A complete kinetic study of a versatile functional monomer: acetoacetoxyethyl methacrylate (AAEMA) was written by Zoller, Alexander;Kockler, Katrin B.;Rollet, Marion;Lefay, Catherine;Gigmes, Didier;Barner-Kowollik, Christopher;Guillaneuf, Yohann. And the article was included in Polymer Chemistry in 2016.COA of Formula: C7H14O3 The following contents are mentioned in the article:

The current study reports the complete kinetic anal. of acetoacetoxyethyl methacrylate (AAEMA). The temperature dependent propagation rate coefficient, k_p, was accessed by pulsed laser polymerization-size exclusion chromatog. (PLP-SEC), affording the following Arrhenius parameters: A = 2.13 × 10⁶ L mol^-1 s^-1 and E_a = 19.69 kJ mol^-1. For the SEC-anal., the Mark-Houwink-Kuhn-Sakurada (MHKS) parameters of the corresponding polymer were determined (K = 0.0250 mL g^-1; α = 0.547) via multiple detection SEC. Furthermore, reactivity ratios for the copolymerization with Me methacrylate (MMA) at 75 °C in Et 3-ethoxypropionate (EEP) were obtained by the Meyer-Lowry method (r_MMA = 0.89; r_AAEMA = 0.98), supported by a detailed kinetic simulation using the PREDICI simulation package. In addition, copolymerization was carried out at ambient temperature with a bicomponent dibenzoyl peroxide (BPO)/dihydroxyethyl-p-toluidine (DHEPT) initiator system, demonstrating a strong increase of the rate of copolymerization with increasing AAEMA content (i.e. 40% decrease of the gel time by adding 10 mol% of AAEMA). This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9COA of Formula: C7H14O3).

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. 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.COA of Formula: C7H14O3

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

Aroma stability and sensory aspects of commercially produced orange juice: gas chromatography-olfactometry study was written by Kopuncova, Maria;Sadecka, Jana;Kolek, Emil;Dimitrov, Filip;Tobolkova, Blanka;Durec, Jan;Blasko, Jaroslav. And the article was included in Chemical Papers in 2022.Synthetic Route of C10H20O2 The following contents are mentioned in the article:

The effects of pasteurization and 4-mo storage on the aroma profile of orange juices with pulp that were fully processed and packed in inert nitrogen atm. were investigated within the span of 2 years (2018 and 2019). Headspace solid-phase microextraction, gas chromatog.-mass spectrometry, as well as gas chromatog. coupled to flame ionization detection and olfactometry, were used for extraction, and subsequent anal. of the odor-active volatiles. Observed changes in their odor intensity, including the formation of some off-flavors such as methional, furaneol, 4-vinylguaiacol and guaiacol, were not significant to that extent to lead to an evident worsening in the overall flavor of juices. Thus, the use of nitrogen atm. proved its ability to protect the organoleptic quality of juice from undesirable changes caused by oxidative load or acid-catalyzed reactions. Aroma profiles of fresh juices were considerably influenced by diverse climatic conditions, and different seasons of orange harvest in monitored years. Pasteurization and storage had lesser impact on the volatiles in 2018 as in 2019, probably due to the inter-annual variability in such parameters of juices as content of pulp and pH. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Synthetic Route of C10H20O2).

Octyl acetate (cas: 112-14-1) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. 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.Synthetic Route of C10H20O2

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

[1,2,3]Triazolo[4,5-d]pyrimidine derivatives incorporating (thio)urea moiety as a novel scaffold for LSD1 inhibitors was written by Li, Zhong-Hua;Ma, Jin-Lian;Liu, Gai-Zhi;Zhang, Xin-Hui;Qin, Ting-Ting;Ren, Wei-Hong;Zhao, Tao-Qian;Chen, Xiao-Hui;Zhang, Zhen-Qiang. And the article was included in European Journal of Medicinal Chemistry in 2020.Formula: C4H7NS The following contents are mentioned in the article:

Lysine specific demethylase 1 (LSD1) plays an essential role in maintaining a balanced methylation status at histone tails. Overexpression of LSD1 has been involved in the development of a variety of human diseases, including cancers. Herein, on the basis of our previously developed LSD1 inhibitors, two series of new [1,2,3]triazolo[4,5-d]pyrimidine derivatives incorporating (thio)urea moiety were designed and evaluated for their LSD1 inhibitory abilities, leading to a novel chem. class of LSD1 inhibitors. Among them, compound 31 was found to moderately inhibit LSD1 activity, as well as increase the expression of H3K4me2 at the cellular level. This compound also showed good selectivity against MAO-A/-B, and a panel of kinases such as CDK and BTK. Besides, the MTT assay suggested that the selected compounds could inhibit the proliferation of LSD1-overexpressed cancer cells. Although this class of compounds only showed moderate anti-LSD1 activity in the micromolar range, this work presents a novel chemotype of LSD1 inhibitors with good enzyme selectivity as well as cellular LSD1 inhibitory activity, and could provide a useful template for the development of more potent LSD1 inhibitors for cancer treatment. This study involved multiple reactions and reactants, such as Isopropylisothiocyanate (cas: 2253-73-8Formula: C4H7NS).

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

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