O,O-Dimethyl malathion , CAS No.3700-89-8

CAS: 3700-89-8 Cat. No.: O926760 Peso molecular: 302.3 PubChem CID: 92967

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CC(C(=O)OC)SP(=S)(OC)OC
• IUPAC Name: dimethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
• InChIKey: GADZSMZOQMSZDT-UHFFFAOYSA-N
• INCHI: 1S/C8H15O6PS2/c1-11-7(9)5-6(8(10)12-2)17-15(16,13-3)14-4/h6H,5H2,1-4H3
• Isómeros SMILES: COC(=O)CC(C(=O)OC)SP(=S)(OC)OC
• PubChem CID: 92967
• Peso molecular: 302.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dithiophosphate S-esters Dithiophosphate O-esters Dicarboxylic acids and derivatives Methyl esters Sulfenyl compounds Organothiophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Dithiophosphate s-ester - Dithiophosphate o-ester - Methyl ester - Organic dithiophosphate - Carboxylic acid ester - Sulfenyl compound - Organothiophosphorus compound - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

• Peso molecular: 302.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 302.005 Da
• Monoisotopic Mass: 302.005 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1