Hexanoic acid (2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester

Base Information

• Chemical Name: Hexanoic acid (2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester
• CAS No.: 871949-01-8
• Molecular Formula: C₂₇H₃₉NO₃
• Molecular Weight: 425.612
• DSSTox Substance ID: DTXSID10469881
• Wikidata: Q82297804
• Mol file: 871949-01-8.mol

Synonyms:871949-01-8;Hexanoic acid (2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester;DTXSID10469881;Hexanoic acid(2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester

Chemical Property of Hexanoic acid (2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.539
• Boiling Point: 549.207°C at 760 mmHg
• Flash Point: 285.95°C
• PSA: 49.77000
• Density: 1.046g/cm³
• LogP: 5.58790
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 425.29299411
• Heavy Atom Count: 31
• Complexity: 449

Purity/Quality:

95% ^*data from raw suppliers

HEXANOIC ACID-(2S,3S)-3-DIBENZYLAMINO-2-HYDROXY-5-METHYLHEXYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(=O)OCC(C(CC(C)C)N(CC1=CC=CC=C1)CC2=CC=CC=C2)O
• Isomeric SMILES: CCCCCC(=O)OC[C@H]([C@H](CC(C)C)N(CC1=CC=CC=C1)CC2=CC=CC=C2)O

Technology Process of Hexanoic acid (2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester

There total 2 articles about Hexanoic acid (2S,3S)-3-dibenzylamino-2-hydroxy-5-methylhexyl ester 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: 69.0%

(2R,1'S)-2-[1-(dibenzylamino)-3-methylbutyl]oxirane (171815-93-3) + hexanoic acid (142-62-1) → (2R,3S)-O1-hexanoyl-3-dibenzylamino-5-methylhexane-1,2-diol (871948-94-6,871949-01-8)

Guidance literature:

With chloro-trimethyl-silane; boron trifluoride diethyl etherate; In acetonitrile; at 80 ℃; for 12h;

DOI:10.1021/jo0514873

Reference yield:

Dibenzyl-((S)-3-methyl-1-(S)-oxiranyl-butyl)-amine (171962-77-9) + hexanoic acid (142-62-1) → (2S,3S)-O1-hexanoyl-3-dibenzylamino-5-methylhexane-1,2-diol (871948-94-6,871949-01-8)

Guidance literature:

With chloro-trimethyl-silane; boron trifluoride diethyl etherate; In acetonitrile; at 80 ℃; for 12h;

DOI:10.1021/jo0514873

upstream raw materials:

Dibenzyl-((S)-3-methyl-1-(S)-oxiranyl-butyl)-amine

hexanoic acid

(2R,1'S)-2-[1-(dibenzylamino)-3-methylbutyl]oxirane

Refernces