1,3-Butanedithiol

Base Information

• Chemical Name: 1,3-Butanedithiol
• CAS No.: 24330-52-7
• Molecular Formula: C4H10S2
• Molecular Weight: 122.255
• Hs Code.: 2930909090
• European Community (EC) Number: 246-172-2
• UNII: 85VJA9KBCH
• DSSTox Substance ID: DTXSID50865146
• Nikkaji Number: J287.217J
• Wikidata: Q27269673
• Metabolomics Workbench ID: 46098
• Mol file: 24330-52-7.mol

Synonyms:1,3-Butanedithiol;Butane-1,3-dithiol;24330-52-7;1,3-Dimercaptobutane;FEMA No. 3529;UNII-85VJA9KBCH;85VJA9KBCH;1,3-butane dithiol;EINECS 246-172-2;(+/-)-1,3-Butanedithiol;1,3-Butanebisthiol;SCHEMBL538537;SCHEMBL20049018;DTXSID50865146;CHEBI:179055;1,3-BUTANEDITHIOL [FHFI];1,3-BUTANEDITHIOL, (+/-)-;FT-0693109;Q27269673

Chemical Property of 1,3-Butanedithiol

Chemical Property:

• Appearance/Colour: liquid with meaty odour
• Vapor Pressure: 1.15mmHg at 25°C
• Melting Point: -53.9°C (estimate)
• Refractive Index: n20/D 1.522(lit.)
• Boiling Point: 181.6 °C at 760 mmHg
• PKA: 10.23±0.10(Predicted)
• Flash Point: 65.6 °C
• PSA: 77.60000
• Density: 0.993 g/cm³
• LogP: 1.62460
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 122.02239267
• Heavy Atom Count: 6
• Complexity: 28.7

Purity/Quality:

99% ^*data from raw suppliers

1,3-BUTANEDITHIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCS)S

Technology Process of 1,3-Butanedithiol

There total 3 articles about 1,3-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: 71.0%

1,3-Bis-triisopropylsilanylsulfanyl-butane (156275-92-2) → 1,3-Butanedithiol (24330-52-7)

Guidance literature:

With water; cesium fluoride; In N,N-dimethyl-formamide; 1.) 25 deg C, 6 h;

DOI:10.1016/S0040-4039(00)76869-9

Reference yield:

crotonaldehyde (123-73-9,4170-30-3) → 1,3-Butanedithiol (24330-52-7)

Guidance literature:

With 1,4-dioxane; hydrogen; sulfur; acetic acid; at 150 - 200 ℃; under 77228.3 - 102971 Torr; Reagens 4:Kobaltpolysulfid;

DOI:10.1021/ie50492a041

Reference yield:

1,3-dibromobutane (107-80-2,79390-67-3) → 1,3-Butanedithiol (24330-52-7)

Guidance literature:

Multistep reaction; (i) aq. thiourea, (ii) Zn-Hg, aq. HCl, EtOH;

DOI:10.1021/ja01038a050

upstream raw materials:

crotonaldehyde

1,3-dibromobutane

1,3-Bis-triisopropylsilanylsulfanyl-butane

Downstream raw materials:

4-methyl-1,3-dithiane

Refernces

• 1、 Miranda, Edgar I.,Diaz, Michael J.,Rosado, Izander,Soderquist, John A.. "THIOLS, UNSYMMETRICAL SULFIDES AND THIOACETALS FROM THE NEW REAGENT: TRIISOPROPYLSILANETHIOL". . p. 3221 - 3224. Retrieved 2007/10/02.