Ethyl hydrogen malonate

Base Information

• Chemical Name: Ethyl hydrogen malonate
• CAS No.: 1071-46-1
• Molecular Formula: C5H8O4
• Molecular Weight: 132.116
• Hs Code.: 29171900
• European Community (EC) Number: 213-992-7
• DSSTox Substance ID: DTXSID10147915
• Nikkaji Number: J21.761A
• Wikidata: Q72475137
• Metabolomics Workbench ID: 37318
• Mol file: 1071-46-1.mol

Synonyms:monoethyl malonate

Chemical Property of Ethyl hydrogen malonate

Chemical Property:

• Appearance/Colour: COA
• Vapor Pressure: 0.0155mmHg at 25°C
• Melting Point: -13°C(lit.)
• Refractive Index: n20/D 1.435(lit.)
• Boiling Point: 237.2 °C at 760 mmHg
• PKA: pK1:3.55 (25°C)
• Flash Point: 100.8 °C
• PSA: 63.60000
• Density: 1.21 g/cm³
• LogP: 0.02420
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Sparingly)
• Water Solubility.: Miscible with water, chloroform and other solvents.
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 132.04225873
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

99% ^*data from raw suppliers

Ethyl hydrogen malonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)O
• Uses: Ethyl Hydrogen Malonate has been shown to impair brain mitochondrial succinate and malate transport. It is also found in the extract of Hericum erinaceus mushroom which shows antitumor effects in tumo r-bearing mice. Ethyl hydrogen malonate is used as a reactant for the preparation of tetramic acids through Dieckmann ring closure and organocatalytic decarboxylative Doebner-Knoevenagel reactions. It is involved in the acylation reactions and Knoevenagel condensation with aldehydes. It is also used in the preparation of gamma-lactones from olefins by intermolecular carbolactonization in presence of Mn(III) acetate as a catalyst.

Technology Process of Ethyl hydrogen malonate

There total 31 articles about Ethyl hydrogen malonate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

ethyl potassium malonate (6148-64-7) → hydrogen ethyl malonate (1071-46-1)

Guidance literature:

With hydrogenchloride; In water; at 5 ℃; for 1h;

DOI:10.1016/j.bmc.2004.06.037

Reference yield: 94.0%

diethyl malonate (105-53-3) → hydrogen ethyl malonate (1071-46-1)

Guidance literature:

With potassium hydroxide; In ethanol; water; at 25 ℃; for 1h;

DOI:10.1016/j.tet.2018.07.017

Reference yield: 94.0%

ethyl 2-cyanoacetate (105-56-6) → hydrogen ethyl malonate (1071-46-1)

Guidance literature:

With potassium phosphate buffer; nitrilase from Alcaligenes faecalis ATCC₈₇₅₀; at 30 ℃; for 7h; pH=7.3;

DOI:10.1021/jf048827q

upstream raw materials:

ethanol

malonic acid

ethyl acetate

diethyl malonate

Downstream raw materials:

3-hydroxy-4-(tetra-O-acetyl-β-D-glucopyranosyloxy)-trans-cinnamic acid ethyl ester

(E)-3-thiophen-3-yl-acrylic acid ethyl ester

(2E,4E)-ethyl hexa-2,4-dienoate

ethyl (E)-3-(benzo[d][1,3]dioxol-5-yl)acrylate

Refernces

Synthesis of specific deuterated derivatives of the long chained stratum corneum lipids [EOS] and [EOP] and characterization using neutron scattering

10.1002/jlcr.3504

The study focuses on the synthesis and characterization of specific deuterated derivatives of long-chain ceramides [EOS] and [EOP] found in the stratum corneum lipids, which are essential components of the skin's barrier function. The researchers replaced linoleic acid with a palmitic acid branched with a methyl group and introduced deuteration in the branched and terminal methyl groups to create these derivatives. The synthesized ceramides were then prepared for neutron scattering investigations. The chemicals used in the study included various fatty acids, deuterated compounds, and ceramide precursors, such as 6-bromohexanoic acid ethyl ester, malonic acid ethyl ester, and lithium aluminum deuteride. These chemicals served the purpose of creating the branched and deuterated fatty acids, which were then used to synthesize the ceramides [EOS] and [EOP]. The synthesized deuterated ceramides are valuable tools for investigating the influence of these long-chain ceramide species on the nanostructure of stratum corneum lipid model membranes, as they can be detected in the lipid model membranes and help to understand their structural role in the skin's barrier.

Das 2-azapentalenylanion

10.1016/S0040-4039(01)88629-9

This study mainly focuses on the synthesis and properties of 2-azacyclopentene anions. Starting from 2,5-dimethylpyrrole, the researchers synthesized 1,2,3-trimethyl-2-azacyclopentene anions in 9 steps. The key chemicals involved include DMF/POCl3 for initial substitution to form aldehydes, monoethyl malonate for the reaction to form compounds with double bonds, Pd/C for catalytic hydrogenation, KOH for ester hydrolysis, polyphosphoric acid for cyclization, and butyl lithium for the final formation of anions. The study also discussed the theoretical background of cyclopentene molecules and their derivatives, and the NMR spectrum of the anion showed that the negative charge was delocalized.

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