2-óxido de 4-metil-1,3,2-dioxatiano - ≥96% , CAS No.4426-51-1

CAS: 4426-51-1 Cat. No.: M120341 Peso molecular: 136.171 Número EC: 224-608-2

GRADE & PURITY ≥96%

Synonyms

4-Methyltrimethylene sulfite | 4-Methyl-trimethylene sulfite | AS-61760 | 67XN5096N4 | 4-methyl-[1,3,2]dioxathiane 2-oxide | 1,2-Dioxathiane, 4-methyl-, 2-oxide | 1,2-Dioxathiane, 4-methyl, 2-oxide | NCIOpen2_007294 | NSC 104116 | BUTANEDIOL CYCLIC SULFIT

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Methyltrimethylene sulfite | 4-Methyl-trimethylene sulfite | AS-61760 | 67XN5096N4 | 4-methyl-[1, 3, 2]dioxathiane 2-oxide | 1, 2-Dioxathiane, 4-methyl-, 2-oxide | 1, 2-Dioxathiane, 4-methyl, 2-oxide | NCIOpen2_007294 | NSC 104116 | BUTANEDIOL CYCLIC SULFIT

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC1CCOS(=O)O1
• IUPAC Name: 4-methyl-1,3,2-dioxathiane 2-oxide
• InChIKey: WGMZCGUVEQNCCE-UHFFFAOYSA-N
• INCHI: 1S/C4H8O3S/c1-4-2-3-6-8(5)7-4/h4H,2-3H2,1H3
• Isómeros SMILES: CC1CCOS(=O)O1
• Peso molecular: 136.171
• Reaxy-Rn: 1237514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1237514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dioxathiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dioxathiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dioxathiolanes
• Alternative Parents: Sulfite esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dioxathiolane - Sulfite ester - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dioxathiolanes. These are organic heterocyclic compounds containing a dioxathiolane, with a structure consisting of a five-membered saturated ring with one sulfur atom, two oxygen atoms, and two carbon atoms.
• 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

Propiedades químicas y físicas

• Punto de inflamación (°F): 69.3±18.7 ℃
• Punto de inflamación (°C): 69.3±18.7 ℃
• Punto de ebullición (°C): 185℃
• Punto de fusión (°C): 5℃
• Peso molecular: 136.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 136.019 Da
• Monoisotopic Mass: 136.019 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1