Diethyl pentylmalonate

Base Information

• Chemical Name: Diethyl pentylmalonate
• CAS No.: 6065-59-4
• Molecular Formula: C12H22O4
• Molecular Weight: 230.304
• Hs Code.: 2917190090
• European Community (EC) Number: 227-997-7
• NSC Number: 30682
• DSSTox Substance ID: DTXSID50209460
• Nikkaji Number: J127.743J
• Wikidata: Q83083754
• Mol file: 6065-59-4.mol

Synonyms:Diethyl pentylmalonate;6065-59-4;diethyl 2-pentylpropanedioate;DIETHYL N-AMYLMALONATE;diethyl 2-pentylmalonate;1,3-diethyl 2-pentylpropanedioate;EINECS 227-997-7;n-pentylmalonic acid diethyl ester;SCHEMBL4416132;Pentylmalonic acid diethyl ester;DTXSID50209460;2-pentyl-malonic acid diethyl ester;NSC30682;NSC 30682;NSC-30682;AKOS024319096;2-pentyl-propanedioic acid diethyl ester;FT-0635962

Chemical Property of Diethyl pentylmalonate

Chemical Property:

• Vapor Pressure: 0.0104mmHg at 25°C
• Refractive Index: n20/D 1.426
• Boiling Point: 263.3 °C at 760 mmHg
• PKA: 13.23±0.46(Predicted)
• Flash Point: 116.5 °C
• PSA: 52.60000
• Density: 0.984 g/cm³
• LogP: 2.30910
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 195

Purity/Quality:

98%min ^*data from raw suppliers

DiethylPentylmalonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Diethyl pentylmalonate

There total 11 articles about Diethyl pentylmalonate 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: 98.0%

1-Bromopentane (110-53-2) + diethyl malonate (105-53-3) → diethyl n-pentylmalonate (6065-59-4)

Guidance literature:

With sodium ethanolate; In ethanol; for 2h; Heating;

DOI:10.1016/S0022-328X(01)01238-4

Reference yield: 86.0%

amyl iodide (628-17-1) + diethyl malonate (105-53-3) → diethyl n-pentylmalonate (6065-59-4)

Guidance literature:

diethyl malonate; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 23 ℃; for 0.75h; Inert atmosphere;

amyl iodide; In tetrahydrofuran; mineral oil; for 3h; Reflux; Inert atmosphere;

DOI:10.1021/ja806021y

Reference yield: 78.0%

1-Bromopentane (110-53-2) + diethyl malonate (105-53-3) → diethyl 2,2-dipentylmalonate (220776-75-0) + diethyl n-pentylmalonate (6065-59-4)

Guidance literature:

With sodium ethanolate; In ethanol;

DOI:10.1007/s11494-008-2008-2

upstream raw materials:

ethanol

pentyl-malonyl bromide

pentyl-oxalacetic acid diethyl ester

1-Bromopentane

Downstream raw materials:

monoamyl succinic acid

4-Pentyl-1-phenyl-pyrazolidin-3,5-dion

pentyl-malonic acid mono-(N'-phenyl-hydrazide)

5-pentyl-2-propyl-1H-pyrimidine-4,6-dione

Refernces

• 1、 Pichota, Arkadius,Duraiswamy, Jeyaraj,Yin, Zheng,Keller, Thomas H.,Alam, Jenefer,Liung, Sarah,Lee, Gladys,Ding, Mei,Wang, Gang,Chan, Wai Ling,Schreiber, Mark,Ma, Ida,Beer, David,Ngew, Xinyi,Mukherjee, Kakoli,Nanjundappa, Mahesh,Teo, Jeanette W.P.,Thayalan, Pamela,Yap, Amelia,Dick, Thomas,Meng, Wuyi,Xu, Mei,Koehn, James,Pan, Shi-Hao,Clark, Kirk,Xie, Xiaoling,Shoen, Carolyn,Cynamon, Michael. "Peptide deformylase inhibitors of Mycobacterium tuberculosis: Synthesis, structural investigations, and biological results". scheme or table. p. 6568 - 6572. Retrieved 2009/09/30.
• 2、 Shevchenko,Volynskii. "Synthesis of 3-alkyl(aryl)thietanes". body text. p. 123 - 128. Retrieved 2010/02/28.