Diethyl hexylmalonate

Base Information

• Chemical Name: Diethyl hexylmalonate
• CAS No.: 5398-10-7
• Molecular Formula: C13H24 O4
• Molecular Weight: 244.331
• Hs Code.: 2917190090
• European Community (EC) Number: 226-425-3
• NSC Number: 4571
• UNII: KC6X952MMN
• DSSTox Substance ID: DTXSID80202282
• Nikkaji Number: J111.665G
• Wikidata: Q83075557
• Mol file: 5398-10-7.mol

Synonyms:Diethyl hexylmalonate;Diethyl 2-hexylmalonate;diethyl 2-hexylpropanedioate;5398-10-7;Propanedioic acid, hexyl-, diethyl ester;hexyl-malonic acid diethyl ester;NSC-4571;Malonic acid, hexyl-, diethyl ester;Hexylmalonic acid, diethyl ester;KC6X952MMN;Hexylmalonic acid diethyl ester;SCHEMBL1433359;DTXSID80202282;NSC4571;1,3-diethyl 2-hexylpropanedioate;NSC 4571;EINECS 226-425-3;AKOS017547866;2-hexyl-propanedioic acid diethyl ester;Propanedioic acid, 2-hexyl-, 1,3-diethyl ester

Chemical Property of Diethyl hexylmalonate

Chemical Property:

• Vapor Pressure: 0.00744mmHg at 25°C
• Refractive Index: 1.4278 (estimate)
• Boiling Point: 269°Cat760mmHg
• Flash Point: 122.7°C
• PSA: 52.60000
• Density: 0.975g/cm³
• LogP: 2.69920
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 244.16745924
• Heavy Atom Count: 17
• Complexity: 208

Purity/Quality:

99% ^*data from raw suppliers

DIETHYL HEXYLMALONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C(=O)OCC)C(=O)OCC

Technology Process of Diethyl hexylmalonate

There total 17 articles about Diethyl hexylmalonate 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: 91.0%

→ diethyl 2-hexylmalonate (5398-10-7)

Guidance literature:

Reference yield: 82.0%

1-bromo-hexane (111-25-1) + diethyl malonate (105-53-3) → diethyl 2-hexylmalonate (5398-10-7)

Guidance literature:

With sodium; In ethanol; for 2.5h; Heating;

Reference yield: 78.0%

1-bromo-hexane (111-25-1) + diethyl malonate (105-53-3) → diethyl 2-hexylmalonate (5398-10-7) + diethyl 2,2-dihexylmalonate (54662-34-9)

Guidance literature:

With sodium ethanolate; In ethanol;

DOI:10.1007/s11494-008-2008-2

upstream raw materials:

ethanol

1-bromo-hexane

sodium diethylmalonate

diethyl cyclopropane-1,1-dicarboxylate

Downstream raw materials:

5-hexyl-barbituric acid

5-hexyl-4-hydroxy-8,9,10,11-tetrahydropyrido[3,2,1-jk]carbazol-6-one

2-n-hexyl malonic acid

(10RS)-10-methylhexadecanoic acid

Refernces

• 1、 Dai, Qipu,Fu, Hui,Hu, Changwen,Li, Peihe,Li, Xiaoying,Wang, Zheng. "Synthesis of protected α-amino acids: Via decarboxylation amination from malonate derivatives". . p. 4439 - 4446. Retrieved 2020/10/20.
• 2、 Sumino, Shuhei,Fusano, Akira,Ryu, Ilhyong. "Reductive bromine atom-transfer reaction". supporting information. p. 2826 - 2829. Retrieved 2013/07/19.