1,4-Butanediyl dimethanesulfonate

Basic Information

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CAS Number

55-98-1

Molecular Formula

C6H14O6S2

Molecular Weight

246.31 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Melting Point

114-117 °C

Boiling Point

359.3°C (rough estimate)

Flash Point

9℃

Refractive Index

1.5630 (estimate)

Vapor Pressure

0.0±1.1 mmHg at 25°C

SMILES

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CS(=O)(=O)OCCCCOS(=O)(=O)C

InChI

InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

InChIKey

COVZYZSDYWQREU-UHFFFAOYSA-N

LogP

-0.2809999999999997

Topological Polar Surface Area

86.74000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 6

Complexity

294

Safety Information

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GHS Hazard Pictograms

H301

H310

H330

H350

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H310 Fatal in contact with skin
Acute toxicity, dermal

H330 Fatal if inhaled
Acute toxicity, inhalation

H350 May cause cancer
Carcinogenicity

Hazard Class

Class 6.1 Class 6.1

Stability

Moisture Sensitive

Toxicity

LD50 i.v. in rats: 1.8 mg/kg (Scherf)

Synonyms & References

English

BUSULFANUM [WHO-IP LATIN]
NINDS_000847
GT 41
C.B. 2041
BUSULFAN [WHO-IP]
Leucosulfan
SW198555-3
G1LN9045DK
Myleran tablets
SMR000058613
DTXCID10910
B1022
AN 33501
NCGC00090905-01
Busulfano
D88731
C6H14O6S2
HMS3712A20
Busulfex IV
NCGC00090905-12
1,4-Dimethanesulphonoxybutane
D00248
1,4-Butanediol dimethanesulphonate
1,4-di(methanesulfonyloxy)butane
CCRIS 418
GT-41
Tetramethylenester kyseliny methansulfonove[Czech]
TETRAMETHYLENE DI(METHANESULFONATE)
Tetramethylene bis[methanesulfonate]
1, 4-Bis(methanesulfonoxy)butane
MFCD00007562

MDL Number

MFCD00007562

Customs Code

2942000000

FAQ

What is 1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1)?

1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1) is a synthetic organic compound with the chemical formula C6H12O5S2. It functions as a sulfonating agent, characterized by its ability to introduce sulfonic acid groups into molecules. The compound is a white solid, highly soluble in water, and commonly used in chemical synthesis for functionalizing organic compounds. Its structure features two methanesulfonate groups attached to a butanediyl bridge, making it valuable in pharmaceutical and industrial applications.

What are the main uses of 1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1)?

1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1) is primarily used in pharmaceuticals as a reagent for sulfonating compounds, aiding in drug development. It serves as an industrial chemical intermediate in the production of sulfonamides and other sulfonate-based materials. In research, it is employed for modifying organic molecules, such as in polymer science or organic synthesis. Its applications also extend to the food industry as a stabilizer, though usage is limited and regulated. The compound’s versatility makes it a key player in various chemical processes, including those involving sulfonation reactions.

Is 1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1) safe?

1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1) is generally considered safe when handled properly in controlled environments. However, it may cause skin or respiratory irritation if exposed to high concentrations. Safety standards recommend using protective gear like gloves and goggles, and avoiding ingestion or inhalation. While not classified as highly toxic, adherence to standard safety protocols and proper storage is essential to minimize risks. Always consult the safety data sheet (SDS) for detailed handling instructions.

How should 1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1) be stored?

1,4-Butanediyl dimethanesulfonate (CAS: 55-98-1) should be stored in a cool, dry place, away from light and moisture. It is hygroscopic, requiring airtight containers to maintain stability. Optimal storage conditions include temperatures below 25°C and humidity levels under 60%. The compound remains stable under normal conditions but should be protected from water and heat to prevent degradation. Always ensure storage compliance with safety standards to avoid hazards.