Sodium octyl sulfate - for ion pair chromatography, ≥99% , CAS No.142-31-4

CAS: 142-31-4 Cat. No.: S121254 Molecular Weight: 232.27 Beilstein Registry Number: 3658635 EC Number: 205-535-5 PubChem CID: 2735107

GRADE & PURITY for Ion pair chromatography, ≥99%

Synonyms

EC 205-535-5 | SODIUM CAPRYLYL SULPHATE | Cycloryl OS | Sulfuric acid, monooctyl ester, sodium salt | A807889 | CAS-142-31-4 | NCGC00255572-01 | Sulfuric acid, monooctyl ester, sodium salt (1:1) | OCTYL SODIUM SULFATE | 6RZL727210 | Duponol 80 | SCHEMBL27

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EC 205-535-5 | SODIUM CAPRYLYL SULPHATE | Cycloryl OS | Sulfuric acid, monooctyl ester, sodium salt | A807889 | CAS-142-31-4 | NCGC00255572-01 | Sulfuric acid, monooctyl ester, sodium salt (1:1) | OCTYL SODIUM SULFATE | 6RZL727210 | Duponol 80 | SCHEMBL27

Specifications & Purity

for ion pair chromatography, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

for Ion pair chromatography

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCCCOS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;octyl sulfate
• InChIKey: WFRKJMRGXGWHBM-UHFFFAOYSA-M
• INCHI: 1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
• Isomeric SMILES: CCCCCCCCOS(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• RTECS: WT1175000
• PubChem CID: 2735107
• Molecular Weight: 232.27
• Beilstein: 3658635

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Sulfuric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid monoesters
• Alternative Parents: Alkyl sulfates Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 195°C
• Molecular Weight: 232.280 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 232.075 Da
• Monoisotopic Mass: 232.075 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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: 2

XLogP3

References

1. Xiangyu Dou, Shuitao Gao, Zekang Lu, Jianbin Huang, Yun Yan.  (2023)  Effect of the Molecular Weight of Polyelectrolyte and Surfactant Chain Length on the Solid-Phase Molecular Self-Assembly.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:38082415] [10.1021/acs.jpcb.3c07071]

2. Huimin He, Xiaodong Cao, Hua Dong, Ting Ma, Gregory F. Payne.  (2017)  Reversible Programing of Soft Matter with Reconfigurable Mechanical Properties.  ADVANCED FUNCTIONAL MATERIALS,  27  (13): (1605665).  [PMID:] [10.1002/adfm.201605665]