1-butyl-4-methylpyridin-1-ium iodide

• ChemBase ID: 141827
• Molecular Formular: C10H16IN
• Molecular Mass: 277.14521
• Monoisotopic Mass: 277.03274752
• SMILES: CCCC[n+]1ccc(cc1)C.[I-]
• Canonical SMILES: CCCC[n+]1ccc(cc1)C.[I-]
• InChI: InChI=1S/C10H16N.HI/c1-3-4-7-11-8-5-10(2)6-9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
• InChIKey: RSJCFBORABJFGA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-methylpyridin-1-ium iodide
• IUPAC Traditional name: 1-butyl-4-methylpyridin-1-ium iodide
• Synonyms: 1-Butyl-4-methylpyridinium iodide; 1-丁基-4-甲基碘化吡啶

Database IDs

• CAS Number: 32353-64-3
• MDL Number: MFCD15143656
• Beilstein Number: 3731243
• PubChem SID: 162236061
• PubChem CID: 11995188

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.3504746
• LogD (pH = 7.4): -1.3504746
• Log P: -1.3504746
• Molar Refractivity: 48.9713 cm^3
• Polarizability: 18.761469 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 3
• 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
• 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: ≥98.5% (HPLC/T); 99%
• Impurities: ≤0.5% water
• Antion Traces: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤25 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤25 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C10H16IN

DETAILS

Sigma Aldrich - 713112

Packaging
5, 50 g in glass bottle