Aspartic acid, N-hexyl-

Base Information

• Chemical Name: Aspartic acid, N-hexyl-
• CAS No.: 99176-81-5
• Molecular Formula: C₁₀H₁₉NO₄
• Molecular Weight: 217.265
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID40479059
• Nikkaji Number: J2.158.725G
• Wikidata: Q82312930
• Mol file: 99176-81-5.mol

Synonyms:Aspartic acid, N-hexyl-;99176-81-5;(2S)-2-(hexylamino)butanedioic acid;DTXSID40479059

Chemical Property of Aspartic acid, N-hexyl-

Chemical Property:

• PSA: 86.63000
• LogP: 1.47510
• XLogP3: -1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 217.13140809
• Heavy Atom Count: 15
• Complexity: 206

Purity/Quality:

99% ^*data from raw suppliers

N-HEXYL ASPARTIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCNC(CC(=O)O)C(=O)O
• Isomeric SMILES: CCCCCCN[C@@H](CC(=O)O)C(=O)O

Technology Process of Aspartic acid, N-hexyl-

There total 3 articles about Aspartic acid, N-hexyl- 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: 85.0%

maleic anhydride (108-31-6) + hexan-1-amine (111-26-2) → N-hexyl aspartic acid (99176-81-5)

Guidance literature:

maleic anhydride; With lithium hydroxide; In dimethyl sulfoxide; at 50 ℃;

hexan-1-amine; In dimethyl sulfoxide; at 125 ℃;

DOI:10.1016/j.tetlet.2005.02.159

Reference yield:

N-hexyl-DL-aspartic acid-4-methyl ester (100050-55-3) → N-hexyl aspartic acid (99176-81-5)

Guidance literature:

With barium dihydroxide;

DOI:10.1021/jo01090a015

Reference yield:

hexan-1-amine (111-26-2) → N-hexyl aspartic acid (99176-81-5)

Guidance literature:

Multi-step reaction with 2 steps

2: aqueous NaOH

With sodium hydroxide;

DOI:10.1021/jo01090a015

upstream raw materials:

N-hexyl-DL-aspartic acid-4-methyl ester

maleic anhydride

hexan-1-amine

Refernces