1,4-Butanedithiol diacetate

Base Information

• Chemical Name: 1,4-Butanedithiol diacetate
• CAS No.: 6633-90-5
• Molecular Formula: C8H14 O2 S2
• Molecular Weight: 206.33
• European Community (EC) Number: 621-815-3
• NSC Number: 51708
• DSSTox Substance ID: DTXSID30984945
• Nikkaji Number: J1.033.190K
• Wikidata: Q82972334
• Mol file: 6633-90-5.mol

Synonyms:1,4-Butanedithiol diacetate;6633-90-5;s,s'-butane-1,4-diyl diethanethioate;S-(4-acetylsulfanylbutyl) ethanethioate;S,S'-(Butane-1,4-diyl) diethanethioate;1,4-Bis-acetylsulfanylbutane;NSC51708;Thioacetic acid S-(4-acetylsulfanylbutyl)ester;DTXSID30984945;1,4-Butanedithiol diacetate,97%;1,4-Butanedithiol diacetate, 97%;NSC-51708

Chemical Property of 1,4-Butanedithiol diacetate

Chemical Property:

• Refractive Index: n20/D 1.5200(lit.)
• Boiling Point: 284-285 °C(lit.)
• Flash Point: >230 °F
• PSA: 84.74000
• Density: 1.128 g/mL at 25 °C(lit.)
• LogP: 2.32600
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 206.04352203
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

1,4-Butanedithiol diacetate 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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)SCCCCSC(=O)C

Technology Process of 1,4-Butanedithiol diacetate

There total 5 articles about 1,4-Butanedithiol diacetate 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: 96.0%

1,4-dibromo-butane (110-52-1) → 1,4-bis-acetylsulfanyl-butane (6633-90-5)

Guidance literature:

In hexane; for 2h; Ambient temperature;

DOI:10.1055/s-1981-29427

Reference yield: 82.0%

1,4-dibromo-butane (110-52-1) + tiolacetic acid (507-09-5) → 1,4-bis-acetylsulfanyl-butane (6633-90-5)

Guidance literature:

With PEG₄₀₀; sodium carbonate; In dichloromethane; at 20 ℃; for 4h;

Reference yield: 82.0%

busulfan (55-98-1) + potassium thioacetate (10387-40-3) → 1,4-bis-acetylsulfanyl-butane (6633-90-5)

Guidance literature:

In acetone; for 70h; Ambient temperature;

DOI:10.1016/S0040-4039(98)02545-3

upstream raw materials:

1,4-dibromo-butane

sodium thioacetate

potassium thioacetate

busulfan

Downstream raw materials:

1,4-Butanedithiol

Refernces

• 1、 Zheng, Tu-Cai,Burkart, Maureen,Richardson, David E.. "A general and mild synthesis of thioesters and thiols from halides". . p. 603 - 606. Retrieved 2007/10/03.