1-Mercapto-5-carbomethoxy-pentane

Base Information

• Chemical Name: 1-Mercapto-5-carbomethoxy-pentane
• CAS No.: 20756-86-9
• Molecular Formula: C7H14O2S
• Molecular Weight: 162.253
• Hs Code.: 2930909090
• Nikkaji Number: J1.972.452B
• Mol file: 20756-86-9.mol

Synonyms:1-mercapto-5-carbomethoxy-pentane;20756-86-9;Methyl 6-sulfanylhexanoate;Hexanoic acid, 6-mercapto-, methyl ester;METHYL-6-MERCAPTOHEXANOATE;S-(Methylthio) hexanoate;methyl 6-mercaptohexanoate;SCHEMBL5829754;SJWMQRJTNFZGFV-UHFFFAOYSA-N;EN300-1654204

Chemical Property of 1-Mercapto-5-carbomethoxy-pentane

Chemical Property:

• PSA: 65.10000
• LogP: 1.64960
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 162.07145086
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

95% ^*data from raw suppliers

1-Mercapto-5-carbomethoxy-pentane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCCS

Technology Process of 1-Mercapto-5-carbomethoxy-pentane

There total 3 articles about 1-Mercapto-5-carbomethoxy-pentane 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: 100.0%

methyl 6-bromohexanoate (14273-90-6) → 1-mercapto-5-carbomethoxy-pentane (20756-86-9)

Guidance literature:

methyl 6-bromohexanoate; With thiourea; In ethanol; for 18h; Reflux;

With water; sodium hydroxide; for 1h; Inert atmosphere; Reflux;

DOI:10.1021/ja409771u

Reference yield:

6-bromohexanoic acid (4224-70-8) → 1-mercapto-5-carbomethoxy-pentane (20756-86-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) thiourea, 2.) aq. NaOH / 1.) aq. C₂H₅OH, reflux, 3 h, 2.) reflux, 2 h

2: p-toluenesulfonic acid / 8 h / Ambient temperature

With sodium hydroxide; toluene-4-sulfonic acid; thiourea;

Reference yield:

methanol (67-56-1) + 6-mercaptocaproic acid (17689-17-7) → 1-mercapto-5-carbomethoxy-pentane (20756-86-9)

Guidance literature:

With toluene-4-sulfonic acid; for 8h; Yield given; Ambient temperature;

upstream raw materials:

methyl 6-bromohexanoate

methanol

6-mercaptocaproic acid

6-bromohexanoic acid

Downstream raw materials:

hexanoic acid

15-cyclohexyl-w-pentanor-7-thiaprostaglandin E₁ methyl ester

6-[(2S,3R)-3-Hydroxy-2-((E)-(3S,5S)-3-hydroxy-5-methyl-non-1-enyl)-5-oxo-cyclopentylsulfanyl]-hexanoic acid methyl ester

17(R),20-dimethyl-7-thiaprostaglandin E₁ methyl ester