Tag: M.W=50-100

Alibakhshi, A. published the artcilePrediction of flash points of pure organic compounds: Evaluation of the DIPPR database, Name: 2-Methoxypropan-1-ol, the publication is Process Safety and Environmental Protection (2017), 127-133, database is CAplus.

The flash point is one of the most important flammability properties of compounds for the design of inherently safe processes. Many models have been developed to predict the flash point using the DIPPR database. However, for only 740 of the 1628 organic compounds available in the DIPPR database, the data for both flash point and normal b.p. were exptl. determined For the other compounds, at least one of these properties was predicted and therefore is not appropriate for model development. The present study introduces a model to predict the flash points of pure organic compounds using their mol. structures and normal b.ps. The new model exploits the equality of the relative errors observed for the normal b.p. and flash point values predicted using the Joback method. Consequently, the relative error of the predicted normal b.ps. can be used as a scaling factor to modify the predicted flash points. The ability of the model to evaluate the accuracy of a database was investigated. The ratio of the relative error of the predicted flash point to the relative error of the predicted normal b.p. obtained using the Joback method was proposed as a measure to evaluate the accuracy of flash point data.

Process Safety and Environmental Protection published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Name: 2-Methoxypropan-1-ol.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Marstokk, K.-M. published the artcileStructural and conformational properties of methoxyacetamide as studied by microwave spectroscopy and ab initio computations, Recommanded Product: 2-Methoxyacetamide, the publication is Acta Chemica Scandinavica (1996), 50(9), 845-847, database is CAplus.

Ab initio (6-311+G^** level) structure, rotational constants, dipole moments and energy differences of the three rotomers of methoxyacetamide found to be min. on the potential energy surface.

Acta Chemica Scandinavica published new progress about 16332-06-2. 16332-06-2 belongs to ethers-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Amide,Ether, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Recommanded Product: 2-Methoxyacetamide.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Kumaresan, R. published the artcileSynthesis and evaluation of N,N-di-alkyl-2-methoxyacetamides for the separation of U(VI) and Pu(IV) from nitric acid medium, Category: ethers-buliding-blocks, the main research area is preparation methoxyacetamide extractant uranium plutonium fuel reporcessing.

The homologs of N,N-di-alkyl-2-methoxyacetamides (DAMeOA) having three different alkyl chains varying from hexyl to decyl (C6, C8 and C10) were synthesized and characterized by NMR and IR spectral analyses. Extraction behavior of U(VI) and Pu(IV) from nitric acid medium in a solution of 0.5 M of DAMeOA in n-dodecane (n-DD) was studied and the results were compared with those obtained using N,N-di-hexyloctanamide (DHOA) in n-dodecane. The effect of various parameters on the distribution ratio of U(VI) and Pu(IV) in DAMeOA was studied. The extraction of nitric acid increased with decrease in chain length of alkyl group attached to amidic nitrogen atom of DAMeOA and the conditional nitric acid extraction constant was determined The extraction of nitric acid in DAMeOA/n-DD resulted in the formation of third phase in organic phase and the third phase occurred early with DAMeOA having smaller alkyl chain length. In contrast to this, the distribution ratio (D) of U(VI) and Pu(IV) in DAMeOA/n-DD increased with increase in the concentration of nitric acid and with increase in the chain length of alkyl group attached to amidic nitrogen atom of DAMeOA. The stoichiometry of the metal – solvate was determined from the slope of extraction data. Quant. recovery of uranium and plutonium from the loaded organic phase was achieved using dilute nitric acid.

Radiochimica Acta published new progress about Extractants. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Category: ethers-buliding-blocks.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Asano, Yasuhisa published the artcileMicrobial degradation of nitrile compounds. Part V. Aliphatic nitrile hydratase from Arthrobacter sp. J-1. Purification and characterization, COA of Formula: C3H7NO2, the main research area is aliphatic nitrile hydratase Arthrobacter.

Aliphatic nitrile hydratase (I) was purified ∼290-fold with a yield of 10% from the cell-free extract of acetonitrile-grown Arthrobacter species J-1. Purified I was homogeneous by ultracentrifugation and disc gel electrophoresis. I catalyzed the stoichiometric hydration of acetonitrile to form acetamide. I was inducibly formed and then amidase, which hydrolyzed acetamide, was formed. The mol. weight of I was ∼420,000 by gel filtration. I was composed of 2 kinds of subunits with mol. weights of 24,000 and 27,000. The isoelec. point was 3.6. I was active toward low-mol.-weight of 2-5 C atoms. The Km for acetonitrile was 5.78 mM. I was inactivated by SH-group reagents and competitively inhibited by KCN with a Ki of 1.5 μM.

Agricultural and Biological Chemistry published new progress about Arthrobacter. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, COA of Formula: C3H7NO2.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Krueger, Peter J. published the artcileAmino group stretching vibrations in primary acid amides, SDS of cas: 16332-06-2, the main research area is AMINO GROUP STRETCHING VIBRATIONS; VIBRATIONS STRETCHING AMINO GROUP; STRETCHING VIBRATIONS AMINO GROUP; AMIDES SPECTRA.

Most primary alkyl, primary α-substituted alkyl, and primary aromatic acid amides exhibit three sharp concentration and temperature dependent absorption bands at 3518 ± 3, 3504 ± 4, and 3486 ± 8 cm.-1, in dilute (0.003M or less) CCl4 solution, just below the fundamental antisymmetric NH2 stretching vibration. These are tentatively assigned to the shifted antisymmetric NH2 stretching vibration in cyclic dimers, cyclic trimers, and cyclic tetramers resp., with increasing NH…O hydrogen bond strength. In all alkyl amides the antisymmetric NH2 band intensity exceeds the symmetric band intensity. Conjugation of the CONH2 group with π-electron systems reverses this intensity relation, except where the acidic NH2 group can form intramol. H bonds. These observations substantiate the previously published views on the nature of the vibrational mechanism of the NH2 group. No evidence is found for enolization of amides in CCl4 solution 31 references.

Canadian Journal of Chemistry published new progress about Hydrogen bond. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, SDS of cas: 16332-06-2.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Lei, Tailong published the artcileADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity, Recommanded Product: 2-Methoxyacetamide, the main research area is drug toxicity modeling prediction lung respiratory; dimension reduction; extreme gradient boosting; machine learning; quantitative structure−activity relationship; respiratory system toxicity.

As a dangerous end point, respiratory toxicity can cause serious adverse health effects and even death. Meanwhile, it is a common and traditional issue in occupational and environmental protection. Pharmaceutical and chem. industries have a strong urge to develop precise and convenient computational tools to evaluate the respiratory toxicity of compounds as early as possible. Most of the reported theor. models were developed based on the respiratory toxicity data sets with one single symptom, such as respiratory sensitization, and therefore these models may not afford reliable predictions for toxic compounds with other respiratory symptoms, such as pneumonia or rhinitis. Here, based on a diverse data set of mouse i.p. respiratory toxicity characterized by multiple symptoms, a number of quant. and qual. predictions models with high reliability were developed by machine learning approaches. First, a four-tier dimension reduction strategy was employed to find an optimal set of 20 mol. descriptors for model building. Then, six machine learning approaches were used to develop the prediction models, including relevance vector machine (RVM), support vector machine (SVM), regularized random forest (RRF), extreme gradient boosting (XGBoost), naïve Bayes (NB), and linear discriminant anal. (LDA). Among all of the models, the SVM regression model shows the most accurate quant. predictions for the test set (q2ext = 0.707), and the XGBoost classification model achieves the most accurate qual. predictions for the test set (MCC of 0.644, AUC of 0.893, and global accuracy of 82.62%). The application domains were analyzed, and all of the tested compounds fall within the application domain coverage. We also examined the structural features of the compounds and important fragments with large prediction errors. In conclusion, the SVM regression model and the XGBoost classification model can be employed as accurate prediction tools for respiratory toxicity.

Molecular Pharmaceutics published new progress about Biocompatibility. 16332-06-2 belongs to class ethers-buliding-blocks, name is 2-Methoxyacetamide, and the molecular formula is C3H7NO2, Recommanded Product: 2-Methoxyacetamide.

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Mortazavi, Saeideh-Sadat published the artcileShip-in-bottle preparation of multi-SO₃H functionalized ionic liquid@MIL-100(Fe) for acid-catalyzed ring-opening of epoxides, Recommanded Product: 2-Methoxypropan-1-ol, the publication is Applied Organometallic Chemistry (2021), 35(12), e6424, database is CAplus.

The fact that the homogeneous acid catalysts are usually separated difficulty than heterogeneous catalysts from the reaction media, the opportunity to combine the advantages of both homogeneous and heterogeneous catalytic systems by immobilizing ILs within the pores of a porous solid support host is an alternative method. In this research, a multi-SO₃H functionalized ionic liquid derived from hexamethylenetetramine (HMTA) and 1,3-propane sultone was entrapped inside the pores of MIL-100(Fe) through the ship-in-bottle method and utilized for heterogeneous acid-catalyzed ring-opening of epoxides under solvent-free conditions. The physicochem. properties of prepared catalyst were fully elucidated by various methods. FT-IR spectroscopy and elemental anal. approved the successful incorporation of modified groups within the MIL-100(Fe) cavities. The concentration of acid sites was measured via the acid-base titration which exhibited the 0.9 mmol/g H⁺ in the catalyst structure. Also, thermogravimetric anal. (TGA) profile showed the loosing of modified groups at 300-600°C. Moreover, X-ray diffraction (XRD) anal. showed that the MIL-100(Fe) structure was retained after modification and nitrogen adsorption-desorption anal. (BET method) manifested the decrease in surface area caused by incorporation of ionic liquid The fabricated catalyst exhibited high catalytic efficiency in methanolysis of styrene oxide (99% conversion in 3 h) under ambient conditions and used without a substantial drop in product yield in further rounds.

Applied Organometallic Chemistry published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Recommanded Product: 2-Methoxypropan-1-ol.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Galebach, Peter H. published the artcileProduction of Alcohols from Cellulose by Supercritical Methanol Depolymerization and Hydrodeoxygenation, Application of 2-Methoxypropan-1-ol, the publication is ACS Sustainable Chemistry & Engineering (2018), 6(3), 4330-4344, database is CAplus.

The reaction pathway and products of cellulose supercritical methanol depolymerization and hydrodeoxygenation (SCM-DHDO) were investigated. Monoalcs., diols, alc. ethers, and Me esters were produced from cellulose at 300 °C with a CuMgAl mixed metal-oxide catalyst. Time-course experiments show that cellulose is rapidly solubilized and depolymerized within 1 h with C₂-C₄ diols being intermediates. Experiments with glucose-¹³C₆ show that methanol is incorporated in all liquid products accounting for approx. 30-40% of the carbon in these products. Experiments with model compounds (dihydroxyacetone, isosorbide, and 5-hydroxymethylfurfural) indicate that the reaction pathway for cellulose occurs primarily through retro-aldol condensation of solubilized cellulose followed by recondensation with methanol. Methanol produces H₂, CO, and CO₂ through reformation with 30% of the generated H₂ being incorporated into the liquid products. Anal. of the liquid products with Fourier transform ion cyclotron resonance MS (FT-ICR MS) measured C₇-C₁₂ partially oxygenated species with 2-6 double bond equivalence which could not be detected via gas chromatog. (GC). We conclude that the reaction pathway occurs through rapid solubilization and depolymerization of cellulose followed by retro-aldol condensation to C₂-C₄ oxygenates. Retro-aldol condensation products undergo hydrodeoxygenation and extensive carbon-carbon coupling to produce C₂-C₇ alcs. or other oxygenates.

ACS Sustainable Chemistry & Engineering published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Application of 2-Methoxypropan-1-ol.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Thakur, Khalid A. M. published the artcileProton MAS NMR analysis of phenyl silane functionalized silica nanoparticles, Synthetic Route of 1589-47-5, the publication is ACS Symposium Series (2011), 495-508, database is CAplus.

High temperature magic-angle-spinning (MAS) ¹H NMR was used to identify organic components on the surface of functionalized silica nanoparticles. The high temperature data acquisition, by preferential narrowing of resonances, enabled differentiation between species that were adsorbed or weakly bound vs. those that were covalently bound to the surface. MAS NMR of a sample as a slurry with appropriate solvent provided information similar to that obtained at higher temperatures With increasing temperature, gradual separation and up-field shift of silanol proton and water resonances at different rates was observed, possibly a result of diminished hydrogen bonding at increasingly higher temperatures

ACS Symposium Series published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C6H12O2, Synthetic Route of 1589-47-5.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem

Panova, Maria V. published the artcileSupramolecular stereoelectronic effect in hemiketals, Quality Control of 1589-47-5, the publication is Mendeleev Communications (2017), 27(6), 595-598, database is CAplus.

Hemiketals are important targets for crystal prediction and mol. modeling. The supramol. stereoelectronic effect (SSE) recently found in carboxylic acid associates occurs in hemiketals: the presence and nature of an H-bond acceptor affect the conformational preference of hemiketals. To provide a structural basis for the multitude of biol. roles played by hemiketal-containing structures, it is important to accurately model their spatial and dynamic properties, so the SSE in hemiketals should be explicitly implemented in future force fields.

Mendeleev Communications published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Quality Control of 1589-47-5.

Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem