methyltrioctylazanium hydrogen sulfate

• ChemBase ID: 158053
• Molecular Formular: C25H55NO4S
• Molecular Mass: 465.7735
• Monoisotopic Mass: 465.38518025
• SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C
• InChI: InChI=1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: MWSPFHZPVVWJCO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctylazanium hydrogen sulfate
• IUPAC Traditional name: trioctylmethylammonium hydrogensulfate
• Synonyms: Methyltrioctylammonium hydrogen sulfate; 三辛基甲基硫酸氢铵

Database IDs

• CAS Number: 59158-14-4
• MDL Number: MFCD03095545
• Beilstein Number: 7613669
• PubChem SID: 24845271; 162252189
• PubChem CID: 10939560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.334354
• LogD (pH = 7.4): 5.334354
• Log P: 5.334354
• Molar Refractivity: 132.7345 cm^3
• Polarizability: 48.35746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-65 °C

Safety Information

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

Product Information

• Purity: ≥95.0% (T)
• Linear Formula: [CH3(CH2)7]3N(OSO3H)CH3

DETAILS

Sigma Aldrich - 02382

Other Notes
Catalyst for epoxidizing olefins with H2O2 in the absence of halogens1,2