Methyl allyl disulfide - ≥90% , CAS No.2179-58-0

CAS: 2179-58-0 Cat. No.: M103119 Molecular Weight: 120.24 EC Number: 218-549-1

GRADE & PURITY ≥90%

Synonyms

CHEBI:6854 | D88486 | DISULFIDE, METHYL-2-PROPENYL | 3-(Methyldisulfanyl)-1-propene | DTXSID60176199 | FEMA 3127 | SCHEMBL548935 | ALLYL METHYL DISULFIDE [FHFI] | ALLYL METHYL DISULFIDE | 3-(Methyldisulfanyl)-1-propene # | ALLYLMETHYLDISULFIDE | Methyl 2-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

CHEBI:6854 | D88486 | DISULFIDE, METHYL-2-PROPENYL | 3-(Methyldisulfanyl)-1-propene | DTXSID60176199 | FEMA 3127 | SCHEMBL548935 | ALLYL METHYL DISULFIDE [FHFI] | ALLYL METHYL DISULFIDE | 3-(Methyldisulfanyl)-1-propene # | ALLYLMETHYLDISULFIDE | Methyl 2-

Specifications & Purity

≥90%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CSSCC=C
• IUPAC Name: 3-(methyldisulfanyl)prop-1-ene
• InChIKey: XNZOTQPMYMCTBZ-UHFFFAOYSA-N
• INCHI: 1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
• Isomeric SMILES: CSSCC=C
• UN Number: 1993
• Molecular Weight: 120.24
• Reaxy-Rn: 2070522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2070522&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Allyl sulfur compounds

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Allyl sulfur compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Allyl sulfur compounds
• Alternative Parents: Dialkyldisulfides Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Allyl sulfur compound - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
• External Descriptors: organic disulfide

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

• Sensitivity: Air sensitive;Heat sensitive;Light sensitive
• Refractive Index: 1.53
• Flash Point(°F): 35°C(lit.)
• Flash Point(°C): 35°C(lit.)
• Molecular Weight: 120.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 120.007 Da
• Monoisotopic Mass: 120.007 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 34.500
• 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

References

1. Meina Jin, Xiaoyue Lun, Wei Mu, Yunhe Zhao, Zhengqun Zhang.  (2026)  Functional Characterization of Three Odorant-Binding Proteins in Sex Pheromones and Host Plant Volatiles Detection in Bradysia odoriphaga.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41619224] [10.1021/acs.jafc.5c12660]