tetrabutylazanium triacontahydrate oxidanide

• ChemBase ID: 158760
• Molecular Formular: C16H97NO31
• Molecular Mass: 799.92948
• Monoisotopic Mass: 799.60445533
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[OH-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C16H36N.31H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-16H2,1-4H3;31*1H2/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: DFGIRVKFXSRUOX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium triacontahydrate oxidanide
• IUPAC Traditional name: tetrabutylammonium triacontahydrate oxidanide
• Synonyms: Tetrabutylammonium hydroxide 30-hydrate; 四丁基氢氧化铵 30 水合物

Database IDs

• CAS Number: 147741-30-8
• MDL Number: MFCD00149573
• Beilstein Number: 3571228
• PubChem SID: 24888788; 24888792; 162252896
• PubChem CID: 16218633

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 27-30 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T)
• Impurities: ≤0.05% halides (as bromide); ≤0.1% halides (as bromide)
• Antion Traces: sulfate (SO42-): ≤1000 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Linear Formula: (CH3CH2CH2CH2)4N(OH) · 30H2O

DETAILS

Sigma Aldrich - 86866

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 86859

Packaging
10, 50 g in glass bottle