11-(Ethylthio)undecanoic acid

Base Information

• Chemical Name: 11-(Ethylthio)undecanoic acid
• CAS No.: 114019-70-4
• Molecular Formula: C13H26 O2 S
• Molecular Weight: 246.41
• NSC Number: 665968
• UNII: UN1Q7W20V8
• DSSTox Substance ID: DTXSID00150635
• Nikkaji Number: J588.035A
• Wikidata: Q83016788
• Mol file: 114019-70-4.mol

Synonyms:11-(ethylthio)undecanoic acid

Chemical Property of 11-(Ethylthio)undecanoic acid

Chemical Property:

• Vapor Pressure: 1.23E-06mmHg at 25°C
• Boiling Point: 374.4°Cat760mmHg
• Flash Point: 180.2°C
• PSA: 62.60000
• Density: 0.978g/cm³
• LogP: 4.33500
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 246.16535124
• Heavy Atom Count: 16
• Complexity: 160

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSCCCCCCCCCCC(=O)O

Technology Process of 11-(Ethylthio)undecanoic acid

There total 2 articles about 11-(Ethylthio)undecanoic 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: 8.0%

11-bromoundecanoic acid (2834-05-1) → 11-ethylthio-undecanoic acid (114019-70-4)

Guidance literature:

With potassium hydroxide; ethanethiol; In ethanol; hexane; ethyl acetate;

Reference yield:

→ 11-ethylthio-undecanoic acid (114019-70-4)

Guidance literature:

Reference yield: 80.4%

11-ethylthio-undecanoic acid (114019-70-4) + dasatanib (302962-49-8) → 2-(4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)piperazin-1-yl)ethyl 11-(ethylthio)undecanoate

Guidance literature:

With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 25 ℃; for 25h; Inert atmosphere; Cooling with ice;

DOI:10.1002/cmdc.201600387

upstream raw materials:

11-bromoundecanoic acid