sodium heptyl sulfate

• ChemBase ID: 295785
• Molecular Formular: C7H15NaO4S
• Molecular Mass: 218.24637
• Monoisotopic Mass: 218.05887424
• SMILES: S(=O)(=O)(OCCCCCCC)[O-].[Na+]
• Canonical SMILES: CCCCCCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H16O4S.Na/c1-2-3-4-5-6-7-11-12(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
• InChIKey: GRNNMEITWDFPOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium heptyl sulfate
• IUPAC Traditional name: sodium heptyl sulfate
• Synonyms: n-Heptyl sulfate sodium salt; Sodium n-heptyl sulfate; 正庚基硫酸钠

Database IDs

• CAS Number: 18981-98-1
• MDL Number: MFCD00051524
• Beilstein Number: 6018116
• PubChem SID: 180681316
• PubChem CID: 23668352

CALCULATED PROPERTIES

• Acid pKa: -1.3182153
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18236944
• LogD (pH = 7.4): -0.1823849
• Log P: 2.1940136
• Molar Refractivity: 44.808 cm^3
• Polarizability: 18.910416 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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%