Diethyl(acetylamino)(octyl)propanedioate

Base Information

• Chemical Name: Diethyl(acetylamino)(octyl)propanedioate
• CAS No.: 5440-55-1
• Molecular Formula: C17H31 N O5
• Molecular Weight: 329.437
• NSC Number: 20183
• DSSTox Substance ID: DTXSID30281123
• Nikkaji Number: J631.422H
• Wikidata: Q82014893

Synonyms:5440-55-1;diethyl(acetylamino)(octyl)propanedioate;NSC20183;DTXSID30281123;NSC 20183;NSC-20183;2-Acetylamino-2-octylpropanedioic acid diethyl ester

Chemical Property of Diethyl(acetylamino)(octyl)propanedioate

Chemical Property:

• Vapor Pressure: 1.81E-07mmHg at 25°C
• Boiling Point: 426.2°Cat760mmHg
• Flash Point: 211.5°C
• Density: 1.022g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 14
• Exact Mass: 329.22022309
• Heavy Atom Count: 23
• Complexity: 363

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC(C(=O)OCC)(C(=O)OCC)NC(=O)C

Technology Process of Diethyl(acetylamino)(octyl)propanedioate

There total 4 articles about Diethyl(acetylamino)(octyl)propanedioate 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: 53.0%

1-bromo-octane (111-83-1) + 2-acetylaminomalonic acid diethyl ester (1068-90-2) → acetylamino-octyl-malonic acid diethyl ester (5440-55-1)

Guidance literature:

With potassium tert-butylate; Aliquat 336; at 70 ℃; for 3h;

DOI:10.1080/00397919508010809

Reference yield:

diethyl 2-(octa-2',7'-dienyl)-2-acetamodomalonate (70562-45-7) → acetylamino-octyl-malonic acid diethyl ester (5440-55-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; In pentane;

DOI:10.1021/jo01331a020

Reference yield:

2-acetylaminomalonic acid diethyl ester (1068-90-2) → acetylamino-octyl-malonic acid diethyl ester (5440-55-1)

Guidance literature:

Multi-step reaction with 2 steps

1: Ph₃P, NaOPh / Pd(OAc)2

2: H₂ / Pd-C / pentane

With hydrogen; sodium phenoxide; triphenylphosphine; palladium diacetate; palladium on activated charcoal; In pentane;

DOI:10.1021/jo01331a020

upstream raw materials:

1-Iodooctane

2-acetylaminomalonic acid diethyl ester

diethyl 2-(octa-2',7'-dienyl)-2-acetamodomalonate

1-bromo-octane

Downstream raw materials:

rac-2-aminodecanoic acid

2-(2-{6-Benzyloxycarbonylamino-2-[2-(2-tert-butoxycarbonylamino-decanoylamino)-decanoylamino]-hexanoylamino}-decanoylamino)-decanoic acid methyl ester

2-(2-{2-[2-(2-tert-Butoxycarbonylamino-decanoylamino)-decanoylamino]-3-phenyl-propionylamino}-decanoylamino)-decanoic acid methyl ester

2-[2-(2-Amino-6-benzyloxycarbonylamino-hexanoylamino)-decanoylamino]-decanoic acid methyl ester; hydrochloride

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