tetrabutylazanium acetate

• ChemBase ID: 78006
• Molecular Formular: C18H39NO2
• Molecular Mass: 301.50776
• Monoisotopic Mass: 301.29807949
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.O=C(C)[O-]
• Canonical SMILES: [O-]C(=O)C.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: MCZDHTKJGDCTAE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium acetate
• IUPAC Traditional name: tetrabutylammonium acetate; acetate ion; tetrabutylammonium ion
• Synonyms: Tetrabutylammonium acetate solution; Tetrabutylammonium acetate; Tetra-n-butylammonium acetate; Tetra(but-1-yl)ammonium acetate 98%; Tetra-n-butylammonium acetate, 1.0M aq. soln.; 四丁基醋酸铵 溶液; 四丁基醋酸铵; 四正丁基乙酸铵; 四正丁基乙酸铵, 1.0M 水溶液

Database IDs

• CAS Number: 10534-59-5
• EC Number: 234-101-8
• MDL Number: MFCD00043208
• Beilstein Number: 3599376
• PubChem SID: 24888779; 24860355; 24888771; 162042842; 24864882
• PubChem CID: 82707

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: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble0.1 g/mL, clear, colorless to very faintly brown
• Apperance: Crystalline
• Melting Point: 114-115°C; 95-98 °C(lit.); 95-98°C
• Boiling Point: 100 °C; 100°C
• Density: 0.99 g/mL at 25 °C; 0.990
• Refractive Index: 1.3890; n20/D 1.389

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 是
• 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: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (T); ≥99.0%; ≥99.0% (NT); 97%
• Concentration: 1.0 M in H2O; 1.0M aq. soln.
• Grade: for electrochemical analysis; technical
• Linear Formula: (CH3CH2CH2CH2)4N(OCOCH3); [CH3(CH2)3]4N(O2CCH3)

DETAILS

Sigma Aldrich - 401803

Packaging
50 mL in glass bottle

Sigma Aldrich - 86849

Other Notes
Reagent for the epimerization of hydroxyl groups1,1; base-molten salt for directing Heck-type reactions2,3,4
Packaging
10, 50 g in glass bottle

Sigma Aldrich - 335991

Application
Catalyzes the alkynylation of carbonyl compounds with trimethylsilylacetylenes providing good yields of propargylic alcohols.1
Packaging
5, 10, 50 g in glass bottle

Sigma Aldrich - 86835

General description
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