7-Mercaptoheptanoic acid

Base Information

• Chemical Name: 7-Mercaptoheptanoic acid
• CAS No.: 52000-32-5
• Molecular Formula: C7H14 O2 S
• Molecular Weight: 162.253
• Hs Code.: 2930909090
• European Community (EC) Number: 846-736-3
• DSSTox Substance ID: DTXSID50199973
• Nikkaji Number: J659.994J
• Wikidata: Q27149633
• Mol file: 52000-32-5.mol

Synonyms:7-mercapto-heptanoic acid;7-mercaptoheptanoic acid;mercaptoheptanoic acid

Chemical Property of 7-Mercaptoheptanoic acid

Chemical Property:

• Vapor Pressure: 0.000637mmHg at 25°C
• Boiling Point: 287.3°Cat760mmHg
• PKA: 4.77±0.10(Predicted)
• Flash Point: 127.6°C
• PSA: 76.10000
• Density: 1.062g/cm³
• LogP: 1.95130
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 162.07145086
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCCS)CCC(=O)O

Technology Process of 7-Mercaptoheptanoic acid

There total 2 articles about 7-Mercaptoheptanoic acid 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:

7-chloroheptanoic acid (821-57-8) + potassium ethyl xanthogenate (140-89-6) → 7-mercaptoheptanoic acid (52000-32-5)

Guidance literature:

Multistep reaction; (i), (ii) (pyrolysis);

Reference yield:

oxocan-2-one (539-87-7) → 7-mercaptoheptanoic acid (52000-32-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: sulfuric acid / 8 h / 20 °C

2.1: dmap / dichloromethane / 0.17 h / 0 °C / Inert atmosphere

2.2: 1.08 h / 0 - 20 °C

3.1: N,N-dimethyl-formamide / 8 h / 20 °C / Inert atmosphere

4.1: sodium hydroxide / acetone / 3 h / 0 °C / Inert atmosphere

With dmap; sulfuric acid; sodium hydroxide; In dichloromethane; N,N-dimethyl-formamide; acetone;

DOI:10.1002/chem.202103114

Reference yield: 98.0%

4-allylguaiacol (97-53-0) + 7-mercaptoheptanoic acid (52000-32-5) → C17H26O4S

Guidance literature:

With (2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-propanone); In 1,4-dioxane; ethanol; at 100 ℃; for 0.5h; UV-irradiation;

upstream raw materials:

7-chloroheptanoic acid

potassium ethyl xanthogenate

oxocan-2-one

Downstream raw materials:

7-[10-(toluene-4-sulfonyloxy)-decylsulfanyl]-heptanoic acid methyl ester

Refernces