Dibutyl Disulfide - ≥95%(GC) , CAS No.629-45-8

CAS: 629-45-8 Cat. No.: D154922 Formula: C₈H₁₈S₂ Molecular Weight: 178.35 Beilstein Registry Number: 1735180 EC Number: 211-091-3

GRADE & PURITY ≥95%(GC)

Synonyms

D1395 | NSC 36626 | 1-(Butyldisulfanyl)butane # | D0224 | Dibutyldisulfide | BCP11264 | AI3-32578 | Q26840789 | DTXSID8060874 | 1-(Butyldisulfanyl)butane | Dibutyl disulphide | DIBUTYL DISULFIDE | AS-56697 | Butyl disulfide | DI-N-DIBUTYL DISULFIDE | UNII

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

D1395 | NSC 36626 | 1-(Butyldisulfanyl)butane # | D0224 | Dibutyldisulfide | BCP11264 | AI3-32578 | Q26840789 | DTXSID8060874 | 1-(Butyldisulfanyl)butane | Dibutyl disulphide | DIBUTYL DISULFIDE | AS-56697 | Butyl disulfide | DI-N-DIBUTYL DISULFIDE | UNII

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 528769555
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528769555
• Canonical Smiles: CCCCSSCCCC
• IUPAC Name: 1-(butyldisulfanyl)butane
• InChIKey: CUDSBWGCGSUXDB-UHFFFAOYSA-N
• INCHI: 1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
• Isomeric SMILES: CCCCSSCCCC
• WGK Germany: 3
• Molecular Weight: 178.35
• Beilstein: 1735180
• Reaxy-Rn: 1735184
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1735184&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Organic disulfides
      • Subclass Dialkyldisulfides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Organic disulfides
• Subclass: Dialkyldisulfides
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyldisulfides
• Alternative Parents: Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyldisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.49
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93 °C
• Boil Point(°C): 226°C
• Molecular Weight: 178.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 178.085 Da
• Monoisotopic Mass: 178.085 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 47.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1