Isobutyl Sulfide - ≥98%(GC) , CAS No.592-65-4

CAS: 592-65-4 Cat. No.: I157606 Molecular Weight: 146.29 Beilstein Registry Number: 1(4)1607 EC Number: 680-200-8

GRADE & PURITY ≥98%(GC)

Synonyms

Sulfide, hydrate | EN300-7289710 | STL453663 | 7818B7Q97C | AI3-18789 | Diisobutyl sulphide | WLN: 1Y1&1S1Y1&1 &QH | Diisobutyl sulfide hydrate | NSC8461 | Di(2-methylpropyl) sulfide | MFCD00039852 | UNII-7818B7Q97C | Sulfide, diisobutyl- | 1-(Isobutylsul

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Sulfide, hydrate | EN300-7289710 | STL453663 | 7818B7Q97C | AI3-18789 | Diisobutyl sulphide | WLN: 1Y1&1S1Y1&1 &QH | Diisobutyl sulfide hydrate | NSC8461 | Di(2-methylpropyl) sulfide | MFCD00039852 | UNII-7818B7Q97C | Sulfide, diisobutyl- | 1-(Isobutylsul

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)CSCC(C)C
• IUPAC Name: 2-methyl-1-(2-methylpropylsulfanyl)propane
• InChIKey: CMWSRWTXVQLHNX-UHFFFAOYSA-N
• INCHI: 1S/C8H18S/c1-7(2)5-9-6-8(3)4/h7-8H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)CSCC(C)C
• RTECS: WQ4900000
• Molecular Weight: 146.29
• Beilstein: 1(4)1607
• Reaxy-Rn: 1733069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1733069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Dialkylthioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Dialkylthioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkylthioethers
• Alternative Parents: Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkylthioether - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two 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

• Solubility: Insoluble in water; Miscible with Alcohol,Ether
• Refractive Index: 1.45
• Flash Point(°F): 52°C(lit.)
• Flash Point(°C): 52°C(lit.)
• Boil Point(°C): 170°C(lit.)
• Molecular Weight: 146.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 146.113 Da
• Monoisotopic Mass: 146.113 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 49.600
• 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