3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate

• ChemBase ID: 134240
• Molecular Formular: C13H29NO3S
• Molecular Mass: 279.43926
• Monoisotopic Mass: 279.18681479
• SMILES: CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
• InChIKey: QZRAABPTWGFNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl(octyl)ammonio]propane-1-sulfonate
• Synonyms: Octyl sulfobetaine; SB3-8; 3-(N,N-Dimethyloctylammonio)propanesulfonate inner salt; 3-(N,N-Dimethyloctylammonio)propanesulfonate solution; Detergent Screening Solution 44/Fluka kit no 66317; 3-(N,N-Dimethyloctylammonio)propanesulfonate 500 mM solution

Database IDs

• CAS Number: 15178-76-4
• MDL Number: MFCD00036912
• Beilstein Number: 3962489
• PubChem SID: 162228517; 24898038
• PubChem CID: 3084219

CALCULATED PROPERTIES

• Acid pKa: -0.80026555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23385796
• LogD (pH = 7.4): 0.23385817
• Log P: -1.7897431
• Molar Refractivity: 86.6093 cm^3
• Polarizability: 30.647337 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174 °C; 212-215 °C(lit.)
• Critical Micelle Concentration: 330 mM(20-25°C)
• Conductivity: <20 μmho per cm at 24 °C (0.1 M aqueous solution)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319; H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (N)
• Grade: purum
• Description: zwitterionic
• Impurities: ≤5% water
• Linear Formula: CH3(CH2)7N+(CH3)2CH2CH2CH2SO3-

DETAILS

Sigma Aldrich - O6626

Application
Zwitterionic detergent; mild solubilizer of plasma membranes.

Sigma Aldrich - 40998

Other Notes
Zwitterionic detergent employed in capillary zone electrophoresis, CZE1