6-Acetylthiohexanoic acid

Base Information

• Chemical Name: 6-Acetylthiohexanoic acid
• CAS No.: 80441-57-2
• Molecular Formula: C8H14O3S
• Molecular Weight: 190.263
• Hs Code.: 2930909090
• European Community (EC) Number: 626-531-3
• Nikkaji Number: J1.543.415E
• Mol file: 80441-57-2.mol

Synonyms:6-Acetylthiohexanoic acid;Hexanoic acid, 6-(acetylthio)-;6-(acetylthio)hexanoic acid;SCHEMBL3330553;6-Acetylthiohexanoic acid, 97%;PIFIISOIFYMVLS-UHFFFAOYSA-N

Chemical Property of 6-Acetylthiohexanoic acid

Chemical Property:

• Vapor Pressure: 7.15E-05mmHg at 25°C
• Refractive Index: n20/D 1.491(lit.)
• Boiling Point: 319.3oC at 760 mmHg
• PKA: 4.73±0.10(Predicted)
• Flash Point: >230 °F
• PSA: 79.67000
• Density: 1.144 g/mL at 25oC(lit.)
• LogP: 1.91110
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 190.06636548
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

98%,99%, ^*data from raw suppliers

6-Acetylthiohexanoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCCCCCC(=O)O
• Uses: 6-Acetylthiohexanoic acid has been used in a study to estimate its minimal inhibitory concentration (MIC) by microdilution assay. It may be used as a precursor for generating poly-3-hydroxy-6-acetylthiohexanoateco-4-acetylthiobutanoate (PHACOS).

Technology Process of 6-Acetylthiohexanoic acid

There total 4 articles about 6-Acetylthiohexanoic 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: 99.0%

6-mercaptocaproic acid (17689-17-7) + acetyl chloride (75-36-5) → 6-(acetylsulphanyl)hexanoic acid (80441-57-2)

Guidance literature:

With acetic acid; In dichloromethane; at 0 - 20 ℃; for 24h;

DOI:10.1039/d0cc08420d

Reference yield: 94.0%

6-bromohexanoic acid (4224-70-8) + potassium thioacetate (10387-40-3) → 6-(acetylsulphanyl)hexanoic acid (80441-57-2)

Guidance literature:

With potassium carbonate; In water; at 20 ℃;

Reference yield:

hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) → 6-(acetylsulphanyl)hexanoic acid (80441-57-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / conc. HBr, conc. H₂SO₄ / 10 h / Heating

2: K₂CO₃ / H₂O / 12 h / Ambient temperature

With sulfuric acid; hydrogen bromide; potassium carbonate; In water;

DOI:10.1021/ja00369a041

upstream raw materials:

6-bromohexanoic acid

tiolacetic acid

potassium thioacetate

hexahydro-2H-oxepin-2-one

Downstream raw materials:

trifluoroacetic acid

C₂₀H₃₀N₂O₅S₂

meso-phenyl>triphenylporphyrin

meso-triphenylporphyrin

Refernces

• 1、 Klass, Sarah H.,Sofen, Laura E.,Hallberg, Zachary F.,Fiala, Tahoe A.,Ramsey, Alexandra V.,Dolan, Nicholas S.,Francis, Matthew B.,Furst, Ariel L.. "Covalent capture and electrochemical quantification of pathogenicE. coli". supporting information. p. 2507 - 2510. Retrieved 2021/03/16.
• 2、 Roskamp, Meike,Enders, Sven,Pfrengle, Fabian,Yekta, Shahla,Dekaris, Vjekoslav,Dernedde, Jens,Reissig, Hans-Ulrich,Schlecht, Sabine. "Multivalent interaction and selectivities in selectin binding of functionalized gold colloids decorated with carbohydrate mimetics". supporting information; experimental part. p. 7448 - 7456. Retrieved 2011/12/03.