tetrabutylazanium benzoate

• ChemBase ID: 156707
• Molecular Formular: C23H41NO2
• Molecular Mass: 363.57714
• Monoisotopic Mass: 363.31372956
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.c1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C7H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
• InChIKey: WGYONVRJGWHMKV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium benzoate
• IUPAC Traditional name: tetrabutylammonium benzoate
• Synonyms: Tetrabutylammonium benzoate; 苯甲酸四丁基铵

Database IDs

• CAS Number: 18819-89-1
• MDL Number: MFCD00171701
• Beilstein Number: 4070140
• PubChem SID: 24888773; 162250844
• PubChem CID: 10981353

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: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble0.1 g/mL, clear, colorless
• Melting Point: 53-56 °C; 64-67 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥98.0% (NT); ≥99.0%; ≥99.0% (NT)
• Grade: for electrochemical analysis; purum
• Impurities: ≤2% water
• Linear Formula: (CH3CH2CH2CH2)4N(OCOC6H5)

DETAILS

Sigma Aldrich - 86837

General description
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Sigma Aldrich - 86850

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Other Notes
Lipophilic benzoate1; Catalyst used in polymerizations2