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32503-27-8 molecular structure
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tetrabutylazanium hydrogen sulfate

ChemBase ID: 89183
Molecular Formular: C16H37NO4S
Molecular Mass: 339.53428
Monoisotopic Mass: 339.24432967
SMILES and InChIs

SMILES:
[N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(=O)(O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChI:
InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKey:
SHFJWMWCIHQNCP-UHFFFAOYSA-M

Cite this record

CBID:89183 http://www.chembase.cn/molecule-89183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrabutylazanium hydrogen sulfate
IUPAC Traditional name
tetrabutylammonium ion hydrogensulfate
tetrabutylammonium hydrogensulfate
Synonyms
Hydrogen tetra(but-1-yl)ammonium sulphate 97%
Tetra-n-butylammonium hydrogen sulfate
N,N,N-Tributyl-1-butanaminium Sulfate
Tetrabutyl-ammonium Sulfate
TBAHS-MB
Tetra-n-butylammonium Hydrogen Sulfate
Tetrabutylammonium Hydrosulfate
Tetrabutylammonium Hydrogensulfate
TETRABUTYLAMMONIUM HYDROGEN SULFATE
Tetrabutylammonium hydrogen sulfate
Tetrabutylammonium bisulfate
Tetrabutylammonium hydrogen sulfate solution
Tetrabutylammonium bisulfate solution
Tetrabutylammonium bisulfate solution
Tetrabutylammonium bisulfate, concentrate
Tetrabutylammonium bisulfate
Tetrabutylammonium hydrogensulfate
正四丁基硫酸氢基铵
四丁基硫酸氢铵
四丁基酒石酸氢铵 溶液
四丁基硫酸氢铵 溶液
Tetrabutylammonium hydrogen sulfate 溶液
CAS Number
32503-27-8
EC Number
251-068-5
MDL Number
MFCD00011637
Beilstein Number
3599663
PubChem SID
24888782
24888777
24886402
24849572
162076066
24888793
PubChem CID
94433

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3234289  LogD (pH = 7.4) 1.3234289 
Log P 1.3234289  Molar Refractivity 91.3961 cm3
Polarizability 31.734425 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
H2O: soluble10 % (w/v), clear, colorless expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
167-173 °C expand Show data source
168-172°C expand Show data source
168-172°C expand Show data source
169-171 °C(lit.) expand Show data source
169-171°C expand Show data source
169-173 °C expand Show data source
171-173°C expand Show data source
171-174 °C expand Show data source
Density
1.01 expand Show data source
Absorption Wavelength
λ: 210 nm Amax: 0.06 expand Show data source
λ: 210 nm Amax: 0.10 expand Show data source
λ: 220 nm Amax: 0.05 expand Show data source
λ: 220 nm Amax: 0.08 expand Show data source
λ: 230 nm Amax: 0.03 expand Show data source
λ: 230 nm Amax: 0.05 expand Show data source
λ: 260 nm Amax: 0.02 expand Show data source
λ: 260 nm Amax: 0.05 expand Show data source
λ: 500 nm Amax: 0.02 expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Harmful/Irritant/Hygroscopic/Store under Argon expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-36/37 expand Show data source
S:26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
H315-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
>97% expand Show data source
≥97.0% (T) expand Show data source
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
97% expand Show data source
Concentration
~55% in H2O expand Show data source
Grade
for ion pair chromatography expand Show data source
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
corresponds to standard for filter test expand Show data source
corresponds to standard for RP gradient test expand Show data source
Antion Traces
bromide (Br-): ≤50 mg/kg expand Show data source
Quality
ampule expand Show data source
λ
10 % in H2O expand Show data source
in concentrate expand Show data source
Linear Formula
(CH3CH2CH2CH2)4N(HSO4) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02152103 external link
Purity: >97% Crystalline Phase transfer catalyst C16H37NO4S MW 339.5
Sigma Aldrich - 72453 external link
Packaging
250 mL in poly bottle
Sigma Aldrich - 86847 external link
Packaging
concentrate (~0.33 M) in ampules for 6x1L 0.005 M ready-to-use solution
Sigma Aldrich - 155837 external link
Packaging
1 kg in poly bottle
25, 100 g in poly bottle
Toronto Research Chemicals - T289220 external link
Displays antibacterial properties due to the presence of the quaternary amine and the counter ion.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Igalsbe, M. L. et al.; Bioorgan. Med. Chem Lett 19, 4984 (2009)
  • • For phase-transfer catalyzed conversion of nitriles to amides by alkaline H2O2, see: Synthesis, 243 (1980).
  • • In the dehydrohalogenation of aryl 2-haloethyl ethers to give vinyl ethers, this catalyst was found much more effective than the corresponding halides or benzyltriethylammonium salts: Synthesis, 688 (1979).
  • • The oxidation of primary alcohols to aldehydes by potassium chromate under phase-transfer conditions is better for higher homologues, where solubility in the aqueous phase is limited: Synthesis, 134 (1979). For phase-transfer catalyzed dichromate oxidation of secondary alcohols to ketones, see: Tetrahedron Lett., 1601 (1978).
  • • For use in the permanganate oxidation of benzylic positions, see Potassium permanganate, A12170.
  • • Widely used phase-transfer catalyst; see Appendix 2. Some illustrative applications are given below:
  • • Benzanilides have been N-alkylated in the presence of NaOH and K2CO3: Synth. Commun., 18, 2011 (1988).
  • • It was the most effective catalyst studied for the cyclization of ?-amino acids to ?-lactams by methanesulfonyl chloride and KHCO3: Chem. Lett., 443 (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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