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Acetaldehyde

Acetaldehyde is a colorless, flammable, and volatile chemical compound with the chemical formula CH3CHO.
It is an important industrial chemical used in the production of various products, including acetic acid, adhesives, and pharmaceuticals.
Acetaldehyde is also a naturally occurring substance, formed during the metabolism of alcohol and the fermentation of sugars.
This versatile compound has a wide range of applications and is an important topic of research in fields such as chemistry, biology, and environmental science.
Researchers can optimize their Acetladehyde studies using PubCompare.ai's AI-driven comparisons to locate the best protocols from literature, preprints, and patents, enhancing reproducibility and accuracy.

Most cited protocols related to «Acetaldehyde»

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Publication 2009
Acetaldehyde Adolescent Adult BLOOD Diet Ethanol Food Immune Tolerance Intubation Needles Oxygen Consumption Rattus Reflex, Righting Serum Tail Tube Feeding Vanilla
Protein coordinates for the studied protein-ligand complex crystal structures were used following deletion of the crystallographic ligand. The following Protein Data Bank (PDB)20 (link) structures were used to initiate the calculations: 1FJS21 (link) (Factor Xa), 1OUY22 (link) (P38 MAP kinase), 1JVT23 (link) (RNase A) and 1G2K24 (link) (HIV protease). Crystal water molecules were retained, as were any structurally important ions. The Reduce software25 (link) was used to place missing hydrogens and to choose optimal Asn, Gln, and His side chain ring orientations. An in-house preparation script utilized GROMACS26 (link) utilities to generate the simulation system involving protein, water and small molecules included in the simulation system. The protein was aligned based on the principal axes and centered in the simulation box, the size of which was chosen so as to have the protein extrema separated from the edge by 8 Å on all sides. An aqueous solution of the small molecules was created by overlaying a waterbox of suitable size with seven types of randomly positioned fragments at approximately 0.25 M each and deleting overlapping waters. This small molecule solution box was overlaid on the protein and the overlapping fragments and water molecules were deleted if the distance between the atoms was found to be less than the sum of their van der Waals (vdW) radii. Ten protein-small molecule-water systems were generated for each protein with each system differing in the initial position and orientation of the molecules. The seven small molecules used were benzene (benz), propane (prpa), methanol, formamide, acetaldehyde, methyl-ammonium (mamm) and acetate (acet). As done in previous implementations,6 (link) repulsive inter-molecule interactions were introduced between the following pairs: benz:benz, benz:prpa, prpa:prpa, mamm:acet, mamm:mamm, and acet:acet. The latter two terms were only included for technical ease; as the same-charged groups are not expected to be found close to each other, the repulsion is not expected to perturb the interaction of these groups with the protein. Secondly, the repulsive interactions are cut-off at 8 Å, such that small molecules occupying two protein sites separated by greater than this distance would not repel each other. Analagous rectangular systems, of size 80 Å X 60 Å X 50 Å, were setup in the absence of protein as required to calculate the fragment distributions in solution. The average system volume obtained from these NPT simulations were used to calculate bulk fragment concentrations used to normalize the FragMaps.
Publication 2013
Acetaldehyde Acetate Ammonium ammonium acetate Benzene Crystallography Deletion Mutation Dietary Fiber Disgust Epistropheus Factor Xa formamide HIV Protease Hydrogen Ions Ligands Methanol methyl acetate Mitogen-Activated Protein Kinase 14 Propane Proteins Radius Ribonucleases
The materials and methods used in this work are described in detail in SI Appendix, Materials and Methods. The Bilophila and Desulfovibrio strains were grown in carbonate-buffered mineral salts medium reduced with Ti(III)-nitrilotriacetate. Cell-free extracts were prepared by French press disruption followed by centrifugation to remove unbroken cells; these extracts were used for proteomics analysis and measurement of Tpa, SarD, and IslAB activity. Sulfite was detected by a colorimetric (fuchsin) assay as well as by HPLC after derivatization, and acetaldehyde was detected by HPLC after derivatization. A hydrophilic interaction liquid chromatography column and HPLC-MS system was used to detect taurine, alanine, sulfoacetaldehyde, and isethionate. His-tagged Tpa and SarD were produced using E. coli Rosetta 2 DE3 and the His-tagged GREs, AdhE, and DctP using E. coli BL21. The His-tagged GRE activating enzymes were overexpressed in E. coli BL21(DE3) ΔiscR::kan. Before induction, these cultures were rendered anoxic by sparging with argon. Cell lysis and enzyme purification were also done under anoxic conditions. The recombinant GREs were rendered anoxic after purification and activated by incubation in the presence of the GRE-activating enzyme, SAM, and acriflavine as a photosensitizer in Hepes-bicine buffer under ambient light. Kinetics and substrate ranges of the GREs were measured spectrophotometrically using a coupled assay with alcohol dehydrogenase, reducing the acetaldehyde to ethanol concomitant with NADH formation.
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Publication 2019
2'-deoxycytidine 5'-triphosphate Acetaldehyde Acriflavine Alanine Anoxia Argon Bilophila Biological Assay Buffers Carbonates Cell Extracts Cells Centrifugation Colorimetry Dehydrogenase, Alcohol Desulfovibrio Enzymes Escherichia coli Ethanol HEPES High-Performance Liquid Chromatographies Hydrophilic Interactions Kinetics Light Liquid Chromatography Minerals N,N-bis(2-hydroxyethyl)glycine NADH Photosensitizing Agents Rosaniline Dyes Salts Strains Sulfites sulfoacetaldehyde Taurine
Empirical force field parameters
for the proteins were CHARMM36,50 (link) ligand
molecules were derived from CGenFF,51 (link) and
water was treated using the TIP3P model.52 Protein preparation simulations were performed using CHARMM53 (link) (section S1, Table S1), while the production phase of the GCMC/MD simulations were performed
using in-house code for the GCMC and GROMACS54 for the MD portions of the calculations. The protein systems are
immersed in an aqueous solution (along with the lipid membrane and
cholesterol in case of the GPCRs) containing approximately 0.25 M
of each of the small solutes: benzene, propane, acetaldehyde, methanol,
formamide, imidazole, acetate, and methylammonium.
Publication 2015
Acetaldehyde Acetate Benzene formamide imidazole Membrane Lipids Methanol methylammonium ion Propane Proteins
Mapping was completed using the apo form of the proteins submitted to the FTMap server, http://ftmap.bu.edu.21 (link) (The FTMap site was accessed between June and October of 2011, and will be maintained to remain functional in the future.) For nNOS, both the heme and the cofactor were modeled with the apo structure during mapping; all other ligands were removed for all other systems. The FTMap algorithm21 (link) uses 16 small molecules as probes (ethanol, isopropanol, isobutanol, acetone, acetaldehyde, dimethyl ether, cyclohexane, ethane, acetonitrile, urea, methylamine, phenol, benzaldehyde, benzene, acetamide, and N,N dimethylformamide) and consists of four steps as follows.

The rotational/translational space of each probe is systematically sampled on a grid around the fixed protein, consisting of 0.8 Å translations and of 500 rotations at each location. The energy function includes a stepwise approximation of the Van der Waals energy with attractive and repulsive contributions, and an electrostatics/solvation term based on the Poisson-Boltzmann continuum model with dielectric constants of ε=4 and ε=80 for the protein and the solvent respectively61 . The energy expression is written as the sum of correlations functions, and hence it can be very efficiently evaluated using fast Fourier transforms.21 (link) The 2000 best poses for each probe are retained for further processing.

The 2000 complexes are refined by off-grid energy minimization during which the protein atoms are held fixed while the atoms of the probe molecules are free to move. The energy function includes the bonded and van der Waals terms of the CHARMM potential62 and an electrostatics/solvation term based on the Analytic Continuum Electrostatic (ACE) model63 as implemented in CHARMM.

The minimized probe conformations are grouped into clusters using a simple greedy algorithm. The lowest energy structure is selected and the structures within 4 Å RMSD are joined in the first cluster. The members of this cluster are removed, and the next lowest energy structure is selected to start the second cluster. This step is repeated until the entire set is exhausted. Clusters with less than 10 members are excluded from consideration. The retained clusters are ranked on the basis of their Boltzman averaged energies. Six clusters with the lowest average free energies are retained for each probe.

In order to identify consensus clusters where a number of probe clusters overlap19 (link) the probe clusters are themselves clustered using 4 Å distance between cluster centers as the clustering radius. The consensus clusters are ranked on the basis of the number of probe clusters contained.21 (link) To determine if any of the consensus clusters includes the core moiety from the fragment screening, the core-bound protein is superimposed on the unbound protein results using PyMol to obtain appropriate positioning and orientation of the core fragment. If a consensus cluster has 5 or more atoms within 1.25 Å of the core, it is considered to coincide with the core moiety, and is identified as “core consensus cluster” in Table 2. Similarly, if a (non-core) consensus cluster has 5 or more atoms within 1.25 Å of any atom of an extended ligand, which is not part of the core, it is defined as “extension consensus cluster”.

Publication 2011
Acetaldehyde acetamide Acetone acetonitrile ARID1A protein, human benzaldehyde Benzene Cyclohexane dimethyl ether Dimethylformamide Disgust Electrostatics Ethane Ethanol Heme isobutyl alcohol Isopropyl Alcohol Ligands methylamine Molecular Probes NOS1 protein, human Phenol Protein Biosynthesis Proteins Radius Solvents Urea urinary gonadotropin fragment

Most recents protocols related to «Acetaldehyde»

Example 31

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Step 1: 3-(Ethylamino)-1-methylpyrrolidin-2-one

[Figure (not displayed)]

A solution of 3-amino-1-methylpyrrolidin-2-one (360 mg, 3.2 mmol) and acetaldehyde (0.89 mL, 15.8 mmol) was stirred at r.t. for 2 h in DCM (7.5 mL). Upon full conversion of amine as detected by LCMS (pH 10), the reaction mixture was concentrated under reduced pressure. Then the residue was redissolved in DCM (7.5 mL) and methanol (2.5 mL), at which point sodium cyanoborohydride (400 mg, 6.3 mmol) was added and the reaction mixture was stirred at room temperature for 16 h. The reaction was diluted with saturated NaHCO3 and the organics were extracted with EtOAc (3×). The combined organics were dried over MgSO4 and concentrated. The crude product was taken forward without additional purification. LCMS calculated for C7H15N2O (M+H)+: 143.1; found 143.2.

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Patent 2024
1-methylpyrrolidin-2-one Acetaldehyde Amines Bicarbonate, Sodium Lincomycin Methanol Pressure sodium cyanoborohydride Sulfate, Magnesium
Not available on PMC !

Example 22

Clinicians can use several biochemical measurements to objectively assess patients' current or past alcohol use. Several more experimental markers hold promise for measuring acute alcohol consumption and relapse. These include certain alcohol byproducts, such as acetaldehyde, ethyl glucuronide (EtG), and fatty acid ethyl esters (FAEE), as well as two measures of sialic acid, a carbohydrate that appears to be altered in alcoholics (Peterson K, Alcohol Research and Health, 2005). Clinicians have had access to a group of biomarkers that indicate a person's alcohol intake. Several of these reflect the activity of certain liver enzymes: serum gamma-glutamyltransferase (GGT), aspartate aminotransferase (AST), alanine aminotransferase (ALT), and carbohydrate-deficient transferrin (CDT), a protein that has received much attention in recent years. Another marker, N-acetyl-β-hexosaminidase (beta-Hex), indicates that liver cells, as well as other cells, have been breaking down carbohydrates, which are found in great numbers in alcohol (Javors and Johnson 2003).

In some embodiments the disclosed device focuses on detecting markers associated with alcohol abuse from menstrual blood or cervicovaginal fluid.

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Patent 2024
Abuse, Alcohol Acetaldehyde Alcoholics Aspartate Transaminase Attention beta-N-Acetylhexosaminidase Biological Markers BLOOD carbohydrate-deficient transferrin Carbohydrates Cells D-Alanine Transaminase enzyme activity Esters Ethanol ethyl glucuronide Fatty Acids gamma-Glutamyl Transpeptidase Hepatocyte Liver Medical Devices Menstruation N-Acetylneuraminic Acid Patients Relapse Serum Staphylococcal Protein A
A total of 43 compounds were selected for analysis, 36 of which are classified as HPHCs by the FDA [12 ]. This included the nine compounds on the FDA-CTP’s list of HPHCs relevant for smokeless tobacco products: acetaldehyde, arsenic, B(a)P, cadmium, crotonaldehyde, formaldehyde, nicotine (total and unprotonated), NNK, and NNN [13 ]. We also screened for some other compounds covered by the GOTHIATEK standard (aflatoxin B2, G1 and G2, nitrite, and ochratoxin A) [7 ]. In addition, N-nitrosoanatabine (NAT), and N-nitrosoanabasine (NAB) were included to cover all four, primary TSNAs. All reported results are based on wet weight.
GOTHIATEK also includes maximum levels for a large number of agrochemicals. Analyses of such compounds were considered beyond the scope of the current study.
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Publication 2023
2-butenal Acetaldehyde aflatoxin B2 Agrochemicals Arsenic Cadmium Cortodoxone fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether Formaldehyde N'-nitrosoanabasine N'-nitrosoanatabine Nicotine Nitrites ochratoxin A
Serum and liver ethanol and acetaldehyde levels were determined by using gas chromatograph–mass spectrometry (GC–MS) (Agilent Technologies, Santa Clara). After adding the corresponding internal standard, the serum and liver homogenates were centrifuged at 12,000 g for 15 min at 4°C. Then, the supernatant was quantitatively transferred into a sealed vial. The serum and liver samples were then subjected to GC–MS analysis.
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Publication 2023
Acetaldehyde Ethanol Gas Chromatography-Mass Spectrometry Liver Serum
The human hepatoma cell lines HepG2.215 and HepG2-NTCP and the human normal hepatocyte cell line LO2 were used in this study, and were maintained in Dulbecco’s modified Eagle’s medium (DMEM) (Thermo Fisher Scientific, MA, USA) supplemented with 10% fetal bovine serum (FBS) (CellCook, Guangzhou, China), 100 U/mL penicillin, and 100 mg/mL streptomycin. HepG2.215 and LO2 cell lines were provided by the Guangdong Provincial Key Laboratory of Liver Disease Research, China, as previously described [21 (link)]. The HepG2-NTCP cell line was kindly provided by Professor Liang Peng at the Third Affiliated Hospital of Sun Yat-sen University. All cells were cultured at 37°C in a humidified 5% CO2 incubator.
For ethanol and acetaldehyde treatment, hepatocytes were treated with fresh culture medium containing the indicated concentrations of ethanol and acetaldehyde for 48 h. Considering the high evaporation ability of ethanol and acetaldehyde, the medium was refreshed every 6 h. To inhibit acetaldehyde-induced reactive oxygen species (ROS), cells were treated with 10 mM N-Acetylcysteine (NAC) (MedChemExpress, NJ, USA) for 48 h. For Cycloheximide (CHX) chasing assays, cells were treated with 100 μg/mL CHX (MedChemExpress, NJ, USA) for the indicated times. To inhibit proteasomal degradation, cells were treated with 20 μM MG132 (MedChemExpress, NJ, USA) for 6 h.
HBV infection of HepG2-NTCP cells was performed as previously reported [10 ]. The HBV-containing culture medium of HepG2.215 cells were collected and concentrated polyethylene glycol precipitation (PEG) was performed. HepG2-NTCP cells were seeded in collagen-coated plates and infected with HBV (MOI 500 genome equivalents/cell) with 4% PEG 8000 and 2% dimethyl sulfoxide (DMSO) for 24 h. After incubation with HBV particles, the cells were washed three times with phosphate buffered saline (PBS) and maintained in DMEM with 10% FBS and 2% DMSO. Infected cells were incubated for at least 5 d and the medium was changed every 2 d.
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Publication 2023
Acetaldehyde Acetylcysteine Biological Assay Cardiac Arrest Cell Lines Cells Collagen Cycloheximide Eagle Ethanol Fetal Bovine Serum Genome Hepatocellular Carcinomas Hepatocyte Hep G2 Cells Homo sapiens Infection Liver Diseases MG 132 Multicatalytic Endopeptidase Complex Penicillins Phosphates polyethylene glycol 8000 Polyethylene Glycols Reactive Oxygen Species Saline Solution Streptomycin Sulfoxide, Dimethyl

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Acetaldehyde is a colorless, flammable liquid chemical compound with the chemical formula CH3CHO. It is a common precursor in organic synthesis and is used in the production of various industrial chemicals.
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Methanol is a clear, colorless, and flammable liquid that is widely used in various industrial and laboratory applications. It serves as a solvent, fuel, and chemical intermediate. Methanol has a simple chemical formula of CH3OH and a boiling point of 64.7°C. It is a versatile compound that is widely used in the production of other chemicals, as well as in the fuel industry.
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Ethanol is a clear, colorless liquid chemical compound commonly used in laboratory settings. It is a key component in various scientific applications, serving as a solvent, disinfectant, and fuel source. Ethanol has a molecular formula of C2H6O and a range of industrial and research uses.
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Acetic acid is a colorless, vinegar-like liquid chemical compound. It is a commonly used laboratory reagent with the molecular formula CH3COOH. Acetic acid serves as a solvent, a pH adjuster, and a reactant in various chemical processes.
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Benzaldehyde is a clear, colorless liquid with a characteristic almond-like odor. It is a widely used organic compound that serves as a precursor and intermediate in the synthesis of various chemicals and pharmaceuticals.
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Propionaldehyde is a colorless, flammable liquid organic compound with the chemical formula CH3CH2CHO. It is a simple aliphatic aldehyde that can be used as a chemical intermediate in various industrial processes.
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Acetonitrile is a colorless, volatile, flammable liquid. It is a commonly used solvent in various analytical and chemical applications, including liquid chromatography, gas chromatography, and other laboratory procedures. Acetonitrile is known for its high polarity and ability to dissolve a wide range of organic compounds.
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Acetone is a colorless, volatile, and flammable liquid. It is a common solvent used in various industrial and laboratory applications. Acetone has a high solvency power, making it useful for dissolving a wide range of organic compounds.
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Formaldehyde is a chemical compound with the formula CH2O. It is a colorless, flammable gas with a pungent odor. Formaldehyde is used as a chemical building block in the production of various products, including resins, adhesives, and disinfectants.
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1-propanol is a colorless, flammable liquid chemical compound with the molecular formula C3H8O. It is a primary alcohol with a linear structure. 1-propanol serves as a solvent and an intermediate in chemical synthesis.

More about "Acetaldehyde"

Acetaldehyde, also known as ethanal or acetic aldehyde, is a versatile and important chemical compound with the molecular formula CH3CHO.
This colorless, flammable, and volatile substance plays a crucial role in various industrial processes and natural metabolic pathways.
As an industrial chemical, acetaldehyde is used extensively in the production of acetic acid, adhesives, and pharmaceuticals.
It serves as a precursor for the synthesis of numerous other compounds, including methanol, ethanol, and benzaldehyde.
Acetaldehyde is also a naturally occurring substance, formed during the metabolism of alcohol and the fermentation of sugars by microorganisms.
Beyond its industrial applications, acetaldehyde is an important topic of research in fields such as chemistry, biology, and environmental science.
Researchers can optimize their studies on this compound using PubCompare.ai's AI-driven comparisons to locate the best protocols from literature, preprints, and patents, enhancing reproducibility and accuracy.
Closely related terms and compounds include propionaldehyde, acetonitrile, acetone, and formaldehyde, all of which share similar chemical properties and applications.
Understanding the interplay between these substances can provide valuable insights into the broader field of organic chemistry and its practical implications.
By leveraging the power of PubCompare.ai's cutting-edge tools, researchers can delve deeper into the fascinating world of acetaldehyde, unlocking new discoveries and advancing our understanding of this versatile and ubiquitous chemical.