Ethylene Mercaptoacetate (Purified) - ≥97%(GC)(T) , CAS No.123-81-9

CAS: 123-81-9 Cat. No.: E302277 Molecular Weight: 210.27 EC Number: 204-653-4

GRADE & PURITY ≥97%(GC)(T)

Synonyms

EINECS 204-653-4 | GDMA | DTXCID8024527 | Ethyleneglycol bis-thioglycolate | Ethylene mercaptoacetate | NCGC00255777-01 | Tox21_302245 | NSC30032 | NSC-30032 | Ethylenebis(thioglycolate) | Ethylene bis(thioglycolate) | Ethylene glycol bis(mercaptoacetate)

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

EINECS 204-653-4 | GDMA | DTXCID8024527 | Ethyleneglycol bis-thioglycolate | Ethylene mercaptoacetate | NCGC00255777-01 | Tox21_302245 | NSC30032 | NSC-30032 | Ethylenebis(thioglycolate) | Ethylene bis(thioglycolate) | Ethylene glycol bis(mercaptoacetate)

Specifications & Purity

≥97%(GC)(T)

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥97%(GC)(T)

Names and Identifiers

• Canonical Smiles: C(COC(=O)CS)OC(=O)CS
• IUPAC Name: 2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
• InChIKey: PSYGHMBJXWRQFD-UHFFFAOYSA-N
• INCHI: 1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2
• Isomeric SMILES: C(COC(=O)CS)OC(=O)CS
• Molecular Weight: 210.27
• Reaxy-Rn: 1948305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1948305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid ester - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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

• Sensitivity: Air sensitive
• Refractive Index: 1.52
• Boil Point(°C): 139°C/2mmHg(lit.)
• Molecular Weight: 210.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 210.002 Da
• Monoisotopic Mass: 210.002 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 142.000
• 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. Lingxi Yang, Lina Zou, Gaiping Li, Baoxian Ye.  (2015)  Simple and rapid determination of trace iodide by cathodic stripping voltammetry.  TALANTA,      [PMID:26592656] [10.1016/j.talanta.2015.09.048]