1,4-Butanedithiol

Base Information

• Chemical Name: 1,4-Butanedithiol
• CAS No.: 1191-08-8
• Molecular Formula: C4H10S2
• Molecular Weight: 122.255
• Hs Code.: 29309090
• European Community (EC) Number: 214-728-3
• NSC Number: 60198
• UNII: 7JD227IUMC
• DSSTox Substance ID: DTXSID0061589
• Nikkaji Number: J43.277F
• Wikidata: Q27268403
• Mol file: 1191-08-8.mol

Synonyms:1,4-Butanedithiol;1191-08-8;Butane-1,4-dithiol;1,4-Dimercaptobutane;Tetramethylenedithiol;Tetramethylene dimercaptan;1,4-butane dithiol;1,4-butane-d8-dithiol;UNII-7JD227IUMC;7JD227IUMC;EINECS 214-728-3;NSC 60198;NSC-60198;1219805-46-5;NSC60198;1,4-Butanedithiol, 97%;HS(CH2)4SH;SCHEMBL63211;DTXSID0061589;1,4-Butanedithiol, >/=95%;BAA19108;1,4-Butanedithiol, >=97%, FG;MFCD00004906;AKOS015897630;AS-56855;B0829;FT-0606815;D88698;EN300-190958;J-004067;Q27268403

Chemical Property of 1,4-Butanedithiol

Chemical Property:

• Appearance/Colour: clear colorless to pale yellow liquid
• Vapor Pressure: 0.563mmHg at 25°C
• Melting Point: -53.9°C
• Refractive Index: n20/D 1.529(lit.)
• Boiling Point: 196.333 °C at 760 mmHg
• PKA: 10.07±0.10(Predicted)
• Flash Point: 74.632 °C
• PSA: 77.60000
• Density: 0.997 g/cm³
• LogP: 1.62620
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 122.02239267
• Heavy Atom Count: 6
• Complexity: 17.5

Purity/Quality:

99% ^*data from raw suppliers

1,4-Butanedithiol ^*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: C(CCS)CS

Technology Process of 1,4-Butanedithiol

There total 14 articles about 1,4-Butanedithiol 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: 90.0%

2,2'-(butane-1,4-diyldi(sulfanediyl))bis[3-(2-aminophenyl)-4-methyl-1,3-thiazol-3-ium] diiodide → 3-methyl-thiazolo[3,2-a]benzimidazolium iodide + 1,4-Butanedithiol (1191-08-8)

Guidance literature:

With methanol; for 12h; Reflux;

DOI:10.3390/molecules14114634

Reference yield: 18.0%

poly(tetramethylenedisulfide) → 1,2-dithiane (505-20-4) + 1,4-Butanedithiol (1191-08-8)

Guidance literature:

With sodium hydroxide; hydrazine hydrate; In water; at 75 ℃; for 2h;

Reference yield:

1,2-dithiane (505-20-4) + triphenylphosphine (603-35-0) → 1,4-Butanedithiol (1191-08-8) + Triphenylphosphine oxide (791-28-6)

Guidance literature:

With water; In ethanol; at 26 ℃; Rate constant; Kinetics; Thermodynamic data; different temperatures, ΔH(excit.), ΔS(excit.);

upstream raw materials:

1,4-dibromo-butane

1,4-bis-acetylsulfanyl-butane

VUF 8334

1,2-dithiane

Downstream raw materials:

methyl 4-(methylsulfanyl)butyl sulfide

naphthalene

bis(2-naphthyl)sulfide

1,4-bis(naphthalen-2-ylthio)butane

Refernces

• 1、 Abul-Futouh, Hassan,Almazahreh, Laith R.,Harb, Mohammad Kamal,G?rls, Helmar,El-Khateeb, Mohammad,Weigand, Wolfgang. "[FeFe]-Hydrogenase H-Cluster Mimics with Various -S(CH2)nS- Linker Lengths (n = 2-8): A Systematic Study". supporting information. p. 10437 - 10451. Retrieved 2017/09/12.
• 2、 Alekminskaya,Russavskaya,Korchevin,Deryagina,Trofimov. "Reduction of thiokols in the system hydrazine hydrate-base as a new route to alkanedithiols". . p. 732 - 737. Retrieved 2007/10/03.