sodium octane-1-sulfonate

• ChemBase ID: 130880
• Molecular Formular: C8H17NaO3S
• Molecular Mass: 216.27355
• Monoisotopic Mass: 216.07960969
• SMILES: CCCCCCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
• InChIKey: HRQDCDQDOPSGBR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium octane-1-sulfonate
• IUPAC Traditional name: sodium 1-octanesulfonate
• Synonyms: 1-Octanesulfonic acid sodium salt; 1-Octanesulfonic acid sodium salt; Sodium 1-octanesulfonate solution; Sodium 1-octanesulfonate; 1-辛烷磺酸 钠盐; 1-辛烷磺酸 钠盐; 1-辛烷磺酸钠 溶液; 正辛烷磺酸钠

Database IDs

• CAS Number: 5324-84-5
• EC Number: 231-791-2; 226-195-4
• MDL Number: MFCD00007544
• Beilstein Number: 3574241
• PubChem SID: 24898057; 162225158; 24886749; 24897925
• PubChem CID: 23669624

CALCULATED PROPERTIES

• Acid pKa: -0.43297353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.082289435
• LogD (pH = 7.4): -0.08240796
• Log P: 2.2939894
• Molar Refractivity: 47.8112 cm^3
• Polarizability: 19.998466 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless
• Melting Point: >300°C
• Absorption Wavelength: λ: 210 nm Amax: 0.08; λ: 220 nm Amax: 0.05; λ: 230 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~98%; 99%
• Grade: for ion pair chromatography
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• Impurities: ≤0.005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.001%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%
• Quality: ampule
• λ: in concentrate
• Linear Formula: CH3(CH2)6CH2SO3Na

DETAILS

Sigma Aldrich - 74886

Packaging
concentrate (~0.33 M) in ampules for 6x1 l 0.005 M ready-to-use solution

Sigma Aldrich - O8380

Application
用于 HPLC 分析肽和蛋白质的离子对试剂。
包装
5, 25, 100 g in poly bottle

Sigma Aldrich - O0133

Application
用于 HPLC 分析肽和蛋白质的离子对试剂。
包装
5, 25, 100 g in poly bottle