1-ethyl-2,3-dimethyl-1H-imidazol-3-ium ethyl sulfate

• ChemBase ID: 157309
• Molecular Formular: C9H18N2O4S
• Molecular Mass: 250.31522
• Monoisotopic Mass: 250.09872807
• SMILES: CCn1cc[n+](c1C)C.CCOS(=O)(=O)[O-]
• Canonical SMILES: CCn1cc[n+](c1C)C.CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C7H13N2.C2H6O4S/c1-4-9-6-5-8(3)7(9)2;1-2-6-7(3,4)5/h5-6H,4H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
• InChIKey: OSCREXKVIJBLHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium ethyl sulfate
• IUPAC Traditional name: 3-ethyl-1,2-dimethylimidazol-1-ium ethyl sulfate
• Synonyms: Basionics® ST 67; 1-Ethyl-2,3-dimethylimidazolium ethyl sulfate; 1-乙基-2,3-二甲基咪唑鎓乙基硫酸盐

Database IDs

• CAS Number: 516474-08-1
• MDL Number: MFCD06798161
• PubChem SID: 162251446; 24845845
• PubChem CID: 16211088

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4739072
• LogD (pH = 7.4): -3.4739072
• Log P: -3.4739072
• Molar Refractivity: 48.8077 cm^3
• Polarizability: 14.520317 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 149 °C; 300.2 °F

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: ≥94.5% (HPLC)
• Grade: BASF quality
• Impurities: ≤0.5% water
• Antion Traces: chloride (Cl-): ≤100 mg/kg
• Empirical Formula (Hill Notation): C9H18N2O4S

DETAILS

Sigma Aldrich - 05338

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE