1-butyl-3-methyl-1H-imidazol-3-ium octyl sulfate

• ChemBase ID: 144712
• Molecular Formular: C16H32N2O4S
• Molecular Mass: 348.50128
• Monoisotopic Mass: 348.20827851
• SMILES: CCCCCCCCOS(=O)(=O)[O-].CCCCn1cc[n+](c1)C
• Canonical SMILES: CCCCn1cc[n+](c1)C.CCCCCCCCOS(=O)(=O)[O-]
• InChI: InChI=1S/C8H15N2.C8H18O4S/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-5-6-7-8-12-13(9,10)11/h6-8H,3-5H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
• InChIKey: KIDIBVPFLKLKAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium octyl sulfate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium n-octyl sulfate
• Synonyms: BMIM OSU; 1-Butyl-3-methylimidazolium octyl sulfate; ECOENG 418; 1-n-Butyl-3-methylimidazolium n-octyl sulfate; 1-丁基-3-甲基咪唑硫酸辛酯; 1-正丁基-3-甲基咪唑正辛基硫酸

Database IDs

• CAS Number: 445473-58-5
• MDL Number: MFCD03788914
• PubChem SID: 24886776; 162238924
• PubChem CID: 12095226

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2621951
• LogD (pH = 7.4): 0.26218373
• Log P: 2.6385825
• Molar Refractivity: 49.409 cm^3
• Polarizability: 20.734047 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 99%
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C16H32N2O4S

DETAILS

Sigma Aldrich - 75059

Other Notes
Increases the yield and enzyme stability of β-galactosidase in enzyme-catalyzed syntheses1
Packaging
5, 50 g in poly bottle
Physical form
non halogenated ionic liquid