Butanedioic acid, hexyl-, (S)-

Base Information

• Chemical Name: Butanedioic acid, hexyl-, (S)-
• CAS No.: 63163-10-0
• Molecular Formula: C10H18O4
• DSSTox Substance ID: DTXSID40474084
• Nikkaji Number: J84.109I
• Wikidata: Q82303863
• Mol file: 63163-10-0.mol

Synonyms:Butanedioic acid, hexyl-, (S)-;63163-10-0;DTXSID40474084

Chemical Property of Butanedioic acid, hexyl-, (S)-

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 202.12050905
• Heavy Atom Count: 14
• Complexity: 189

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(CC(=O)O)C(=O)O
• Isomeric SMILES: CCCCCC[C@@H](CC(=O)O)C(=O)O

Technology Process of Butanedioic acid, hexyl-, (S)-

There total 5 articles about Butanedioic acid, hexyl-, (S)- 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:

(S)-1,4-Bis-((2R,5R)-2,5-bis-hydroxymethyl-pyrrolidin-1-yl)-2-hexyl-butane-1,4-dione → (-)-(S)-2-Hexylsuccinic acid (63163-10-0)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; Yield given; Heating;

DOI:10.1002/hlca.19930760128

Reference yield:

2-hexylsuccinic acid (5702-91-0) → (-)-(S)-2-Hexylsuccinic acid (63163-10-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 68 percent / SOCl₂

2: 23 percent / tetramethylguanidine / CH₂Cl₂ / 1) 0 deg C, 30 min, 2) RT, 4 h

3: BBr₃ / CH₂Cl₂ / 1) 0 deg C, 2) RT

4: 2N HCl / dioxane / Heating

With hydrogenchloride; thionyl chloride; 1,1,3,3-tetramethylguanidine; boron tribromide; In 1,4-dioxane; dichloromethane;

DOI:10.1002/hlca.19930760128

Reference yield:

2-hexylsuccinyl chloride (147673-11-8) → (-)-(S)-2-Hexylsuccinic acid (63163-10-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 23 percent / tetramethylguanidine / CH₂Cl₂ / 1) 0 deg C, 30 min, 2) RT, 4 h

2: BBr₃ / CH₂Cl₂ / 1) 0 deg C, 2) RT

3: 2N HCl / dioxane / Heating

With hydrogenchloride; 1,1,3,3-tetramethylguanidine; boron tribromide; In 1,4-dioxane; dichloromethane;

DOI:10.1002/hlca.19930760128

upstream raw materials:

2-hexylsuccinic acid

2-hexylsuccinyl chloride

N,N'-<(2S)-2-hexylsuccinyl>bis<(2R,5R)-2,5-bis(methoxymethyl)pyrrolidine>

Refernces