Bis(2-ethylhexyl) 3,3'-Thiodipropionate - ≥96%(GC) , CAS No.10526-15-5

CAS: 10526-15-5 Cat. No.: B152478 Molecular Weight: 402.63 Beilstein Registry Number: 3(4)743

GRADE & PURITY ≥96%(GC)

Synonyms

MFCD01757653 | 3,3'-Thiodipropionic Acid Bis(2-ethylhexyl) Ester | DI-2-ETHYLHEXYL 3,3'-THIODIPROPIONATE | DI-2-ETHYLHEXYL 3,3-THIODIPROPIONATE | E78904 | Propanoic acid, 3,3'-thiobis-, bis(2-ethylhexyl) ester | DI-2-ETHYLHEXYL3,3-THIODIPROPIONATE | DI-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD01757653 | 3, 3'-Thiodipropionic Acid Bis(2-ethylhexyl) Ester | DI-2-ETHYLHEXYL 3, 3'-THIODIPROPIONATE | DI-2-ETHYLHEXYL 3, 3-THIODIPROPIONATE | E78904 | Propanoic acid, 3, 3'-thiobis-, bis(2-ethylhexyl) ester | DI-2-ETHYLHEXYL3, 3-THIODIPROPIONATE | DI-2-

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: CCCCC(CC)COC(=O)CCSCCC(=O)OCC(CC)CCCC
• IUPAC Name: 2-ethylhexyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpropanoate
• InChIKey: NKNLSBYMGKTWDT-UHFFFAOYSA-N
• INCHI: 1S/C22H42O4S/c1-5-9-11-19(7-3)17-25-21(23)13-15-27-16-14-22(24)26-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
• Isomeric SMILES: CCCCC(CC)COC(=O)CCSCCC(=O)OCC(CC)CCCC
• RTECS: UF7996250
• Molecular Weight: 402.63
• Beilstein: 3(4)743
• Reaxy-Rn: 1805769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1805769&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 Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - 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

• Refractive Index: 1.47
• Boil Point(°C): 180°C/0.03mmHg(lit.)
• Molecular Weight: 402.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 20
• Exact Mass: 402.28 Da
• Monoisotopic Mass: 402.28 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 339.000
• 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