3-Thiatetradecanoic Acid

Base Information

• Chemical Name: 3-Thiatetradecanoic Acid
• CAS No.: 116296-31-2
• Molecular Formula: C₁₃H₂₆O₂S
• Molecular Weight: 246.414
• ChEMBL ID: CHEMBL3184945
• DSSTox Substance ID: DTXSID4047545
• Nikkaji Number: J1.169.094G
• Wikidata: Q81984441
• Mol file: 116296-31-2.mol

Synonyms:3-Thiatetradecanoic Acid;116296-31-2;2-undecylsulfanylacetic Acid;(undecylthio)-acetic acid;Acetic acid, 2-(undecylthio)-;(UNDECYLTHIO)-ACETICACID;DTXSID4047545;2-(undecylthio)acetic acid;3-TDA;2-(undecylsulfanyl)acetic acid;SCHEMBL3638014;CHEMBL3184945;DTXCID2027545;CZSSKBQAJULWPY-UHFFFAOYSA-N;HMS3649N03;Tox21_302618;AKOS015911179;NCGC00256841-01;PD020519;CAS-116296-31-2;SR-01000946678;J-003421;SR-01000946678-1

Chemical Property of 3-Thiatetradecanoic Acid

Chemical Property:

• Melting Point: 61-62 °C
• Boiling Point: 359 °C at 760 mmHg
• PKA: 3.85±0.10(Predicted)
• Flash Point: 170.9 °C
• PSA: 62.60000
• Density: 0.978 g/cm³
• LogP: 4.33500
• Solubility.: ≤30mg/ml in ethanol;30mg/ml in DMSO;30mg/ml in dimethyl formamide
• XLogP3: 5.5
• 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:

99% ^*data from raw suppliers

3-Thiatetradecanoic Acid ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCSCC(=O)O

Technology Process of 3-Thiatetradecanoic Acid

There total 3 articles about 3-Thiatetradecanoic 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: 93.0%

bromoundecane (693-67-4) + mercaptoacetic acid (68-11-1) → 2-(undecylthio)acetic acid (116296-31-2)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃;

DOI:10.1016/j.ejmech.2019.03.044

Reference yield:

decylthiol (143-10-2) + bromoacetic acid tert-butyl ester (5292-43-3) → 2-(undecylthio)acetic acid (116296-31-2)

Guidance literature:

With sodium hydroxide; In water; at 90 ℃; for 14h;

DOI:10.1021/jm2001019

Reference yield:

1-undecene (821-95-4) + mercaptoacetic acid (68-11-1) → 2-(undecylthio)acetic acid (116296-31-2)

Guidance literature:

upstream raw materials:

bromoundecane

mercaptoacetic acid

1-undecene

decylthiol

Refernces

• 1、 Jadhav, Gopal P.,Chhabra, Siri Ram,Telford, Gary,Hooi, Doreen S. W.,Righetti, Karima,Williams, Paul,Kellam, Barrie,Pritchard, David I.,Fischer, Peter M.. "Immunosuppressive but non-LasR-inducing analogues of the pseudomonas aeruginosa quorum-sensing molecule N-(3-Oxododecanoyl)-l-homoserine Lactone". supporting information; experimental part. p. 3348 - 3359. Retrieved 2011/07/08.