ContaminantDB: Tributyltetradecylphosphonium

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:59:00 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043499

Identification

Common Name

Tributyltetradecylphosphonium

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₅₅P

Average Molecular Mass

398.700 g/mol

Monoisotopic Mass

398.404 g/mol

CAS Registry Number

Not Available

IUPAC Name

(5,6-dibutyloctadecan-5-yl)phosphane

Traditional Name

(5,6-dibutyloctadecan-5-yl)phosphane

SMILES

CCCCCCCCCCCCC(CCCC)C(P)(CCCC)CCCC

InChI Identifier

InChI=1S/C26H55P/c1-5-9-13-14-15-16-17-18-19-20-22-25(21-10-6-2)26(27,23-11-7-3)24-12-8-4/h25H,5-24,27H2,1-4H3

InChI Key

FJLWVOLBMZHCOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organophosphorus compounds

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Organophosphorus compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	6.8e-06 g/L	ALOGPS
logP	10.31	ALOGPS
logP	9.34	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	127.16 m³·mol⁻¹	ChemAxon
Polarizability	55.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0002-0119000000-fbdd639d88467410e7e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2539000000-545bdd26b1b52f14edd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vn-5895000000-c0cffce7c6dbf93b3994	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-1761bf2c97827b9c3b95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-3962ee9a9c6e4b42791a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ai-2219000000-cb6ae289a90c6b87e1a4	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3019010

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tributyltetradecylphosphonium (CHEM043499)

Structure for CHEM043499: Tributyltetradecylphosphonium