ContaminantDB: Tetrabutylammonium bromide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:21 UTC

Update Date

2016-11-09 01:14:12 UTC

Accession Number

CHEM010506

Identification

Common Name

Tetrabutylammonium bromide

Class

Small Molecule

Description

A tetrabutylammonium salt with bromide as the anionic counterpart.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N,N-Tributyl-1-butanaminium bromide	ChEBI
TBAB	ChEBI
Tetra-N-butylammonium bromide	ChEBI
Tetra-N-butylammonium dodecylsulfate	MeSH
Tetrabutylammonium	MeSH
Tetrabutylammonium monophosphate	MeSH
Tetrabutylammonium sulfate (1:1), sodium salt	MeSH
Tetrabutylammonium sulfate	MeSH
Tetrabutylammonium iodide	MeSH
Tetrabutylammonium fluoride	MeSH
Tetra-N-butylammonium hexafluorophosphate	MeSH
Tetrabutylammonium hydroxide	MeSH
Tetrabutylammonium perchlorate	MeSH
Tetrabutylammonium azide	MeSH
Tetrabutylammonium hydrogen sulfate	MeSH
Tetrabutylammonium chloride	MeSH
Tetrabutylammonium cyanide	MeSH
Tetrabutylammonium nitrate	MeSH
Tetrabutylammonium bromide	MeSH

Chemical Formula

C₁₆H₃₆BrN

Average Molecular Mass

322.375 g/mol

Monoisotopic Mass

321.203 g/mol

CAS Registry Number

1643-19-2

IUPAC Name

tetrabutylazanium bromide

Traditional Name

tetrabutylammonium bromide

SMILES

[Br-].CCCC[N+](CCCC)(CCCC)CCCC

InChI Identifier

InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1

InChI Key

JRMUNVKIHCOMHV-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic bromide salt
Organic salt
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetrabutylammonium salt (CHEBI:51993 )
organic bromide salt (CHEBI:51993 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.5e-05 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.32	ChemAxon
logS	-7.1	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	91.4 m³·mol⁻¹	ChemAxon
Polarizability	33.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-2620a5e57cf398f95a18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0029000000-56ba7b9d17e3c2a643ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9240000000-fe0b898ebe4bb05f6292	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-1b637c3fd83d50a8fada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0259000000-8beb7dc6e37879105a96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0590000000-7a937d2facc5c83775c4	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Tetra-n-butylammonium bromide

Chemspider ID

Not Available

ChEBI ID

51993

PubChem Compound ID

74236

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23350852

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24932572

Tetrabutylammonium bromide (CHEM010506)

Structure for CHEM010506: Tetrabutylammonium bromide