Tetrabutylammonium hydrogen sulfate

C₁₆H₃₇NO₄SCAS 32503-27-8339.53 g/mol

Open in Covalent MOL file

Quaternary ammonium

Properties

Molecular formula: C₁₆H₃₇NO₄S
Molar mass: 339.53 g/mol
Exact mass: 339.2443 Da
Melting point: 170–171 °C
logP: 4.01Crippen estimate
Polar surface area: 77.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 12

Hazards

Danger

H302 Harmful if swallowed90.9% of notifiers
H314 Causes severe skin burns and eye damage26% of notifiers
H315 Causes skin irritation70.1% of notifiers
H318 Causes serious eye damage24.2% of notifiers
H319 Causes serious eye irritation73.6% of notifiers
H335 May cause respiratory irritation51.5% of notifiers
H412 Harmful to aquatic life with long lasting effects24.7% of notifiers

Aggregated from 231 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

32503-27-8

SMILES

CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O

InChIKey

SHFJWMWCIHQNCP-UHFFFAOYSA-M

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

1-Butanaminium, N,N,N-tributyl-, sulfate (1:1)
Tetra-n-butylammonium hydrogen sulfate
TBAHS-MB
Ammonium, tetrabutyl-, sulfate (1:1)
Tetrabutylammonium bisulfate
Tetrabutylammonium hydrosulfate

Work with Tetrabutylammonium hydrogen sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Similar compounds

Tetrahexylammonium hydrogen sulfate32503-34-786 % similar Tetrapropylammonium hydrogen sulfate56211-70-278 % similar Methyltricaprylylammonium bisulfate59158-14-464 % similar Cetyltrimethylammonium hydrogen sulfate68214-07-364 % similar Tetraethylammonium hydrogen sulfate16873-13-559 % similar Tetramethylammonium hydrogen sulphate80526-82-550 % similar Tetramethylammonium hydrogen sulfate monohydrate103812-00-645 % similar 1-Butyl-3-methylimidazolium hydrogen sulfate262297-13-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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