sodium undecyl sulfate

• ChemBase ID: 295789
• Molecular Formular: C11H23NaO4S
• Molecular Mass: 274.35269
• Monoisotopic Mass: 274.1214745
• SMILES: CCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C11H24O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14;/h2-11H2,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: UOWRKHDWHDWJHK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium undecyl sulfate
• IUPAC Traditional name: sodium undecyl sulfate
• Synonyms: n-Undecyl sulfate sodium salt; Sodium 1-undecyl sulfate; 正十一烷基硫酸钠

Database IDs

• CAS Number: 1072-24-8
• EC Number: 214-004-7
• MDL Number: MFCD00053627
• PubChem SID: 180681320
• PubChem CID: 23687749

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5959011
• LogD (pH = 7.4): 1.5958897
• Log P: 3.9722884
• Molar Refractivity: 63.212 cm^3
• Polarizability: 26.221344 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99% (dry wt.), water <2%