sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate

• ChemBase ID: 102413
• Molecular Formular: C20H37NaO7S
• Molecular Mass: 444.55835
• Monoisotopic Mass: 444.21576881
• SMILES: [Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
• Canonical SMILES: CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC.[Na+]
• InChI: InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
• InChIKey: APSBXTVYXVQYAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate
• IUPAC Traditional name: potassium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate; sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate
• Synonyms: DSS; Bis(2-ethylhexyl) sulfosuccinate sodium salt; Docusate sodium; DIOCTYL SULFOSUCCINATE SODIUM SALT; Docusate sodium salt; Aerosol OT; AOT; sodium bis(2-ethylhexyl) sulfosuccinate; Dioctyl sodium sulfosuccinate; DOSS; Dioctyl sulfosuccinate sodium salt; ‘Dioctyl’ sulfosuccinate sodium salt; Sulfobutanedioic acid bis(2-ethylhexyl ester) sodium salt; Sulfosuccinic acid bis(2-ethylhexyl) ester sodium salt; Docusate sodium salt; Docusate sodium; 二辛基琥珀酸磺酸钠 钠盐; 双(2-乙基己基)磺基琥珀酸钠; 双(2-乙己基)磺基丁二酸钠 钠盐; 磺基丁二酸钠二辛酯 钠盐; 磺基琥珀酸二乙基己酯钠 钠盐; 多库酯钠 钠盐; 丁二酸二辛酯磺酸钠; 多库酯 钠盐; 多库酯钠 钠盐; 多库酯 钠

Database IDs

• CAS Number: 577-11-7
• EC Number: 209-406-4
• MDL Number: MFCD00012455
• Beilstein Number: 4117588
• PubChem SID: 24888539; 24893873; 162088659; 24859403; 24893514
• PubChem CID: 23673837
• ATC CODE: A06AA02
• CHEMBL: 1905872
• Chemspider ID: 10861
• Unique Ingredient Identifier: F05Q2T2JA0
• Wikipedia Title: Dioctyl_sodium_sulfosuccinate

CALCULATED PROPERTIES

• Acid pKa: -0.74771535
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.861733
• LogD (pH = 7.4): 2.8616755
• Log P: 5.2380733
• Molar Refractivity: 106.2297 cm^3
• Polarizability: 43.66812 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: : passes test (per USP); 1:70 in water; Highly soluble in petroleum ether; methanol: soluble0.1 M at 20 °C, clear, colorless
• Apperance: White to off-white, wax-like solid, bitter, smells of octanol
• Melting Point: 148-154°C; 153–157 °C; 173-179 °C(lit.)
• Density: 1.1 g/cm3
• Absorption Wavelength: λ: 260 nm Amax: 0.1; λ: 280 nm Amax: 0.05

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: WN0525000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 22-38-41; R:22-36/37/38
• Safety Statements: 26-39; S:25-26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2

  0
• LD50: 1900 mg/kg (rat, oral)
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥96.0% (TLC); ≥99%; ≥99.0% (TLC); 96%; 98%
• Grade: purum
• Suitability: meets USP testing specifications
• Description: anionic
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter; ≤2% water; insoluble matter, passes filter test
• Cation Traces: Al: ≤0.001%; Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤0.001%; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; K: ≤0.01%; K: ≤100 mg/kg; Li: ≤5 mg/kg; Mg: ≤0.0005%; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤0.001%; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤100 mg/kg
• Loss on Drying: ≤1% loss on drying, 110 °C (HV)
• λ: 0.1 M in methanol
• Product Line: BioUltra
• Linear Formula: CH3(CH2)3CH(C2H5)CH2O2CCH2CH(SO3Na)CO2CH2CH(C2H5)(CH2)3CH3
• Empirical Formula (Hill Notation): C20H37NaO7S

DETAILS

MP Biomedicals - 02101575

Sodium Salt
White, waxy solid
Purity: ~99%

Sigma Aldrich - 86139

Application
Forms reverse micelles in hydrocarbon solvents; Suitable for the solubilization of the major myelin transmembrane proteolipid

Sigma Aldrich - D4422

Application
在烃类溶剂中形成反相胶束；适合于溶解主要的髓鞘跨膜蛋白脂质

Sigma Aldrich - D201170

Packaging
1 kg in poly bottle
100 g in poly bottle

Sigma Aldrich - 323586

Application
Surfactant.1
Used to make a microemulsion with CAPSO for the electrophoresis detection of natural and synthetic estrogens.
Used to prepare reverse micelles.
Packaging
25, 100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 86140

Application
Forms reverse micelles in hydrocarbon solvents; Suitable for the solubilization of the major myelin transmembrane proteolipid

Sigma Aldrich - D1685

Application
Forms reverse micelles in hydrocarbon solvents; Suitable for the solubilization of the major myelin transmembrane proteolipid