ContaminantDB: Fatty acids, tall-oil, Bu esters

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:16:26 UTC

Update Date

2026-08-17 20:44:25 UTC

Accession Number

CHEM013666

Identification

Common Name

Fatty acids, tall-oil, Bu esters

Class

Small Molecule

Description

Fatty acids, tall-oil, Bu esters is an organic compound with the formula C12H27O3Tl and an average molecular weight of 423.72 g/mol. It is utilized industrially as a plasticizer. Fatty acids, tall-oil, Bu esters belongs to the organic metal salts, a class of organic salts within the organic compounds.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₇O₃Tl

Average Molecular Mass

423.720 g/mol

Monoisotopic Mass

424.170 g/mol

CAS Registry Number

67762-63-4

IUPAC Name

tributoxythallane

Traditional Name

thallium(3+) ion tris(butan-1-olate)

SMILES

CCCCO[Tl](OCCCC)OCCCC

InChI Identifier

InChI=1S/3C4H9O.Tl/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3

InChI Key

IEEVWHJPZUASPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as organic metal salts. These are organic salt compounds containing a metal atom in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Not Available

Direct Parent

Organic metal salts

Alternative Parents

Substituents

Organic metal salt
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	5.1 g/L	ALOGPS
logP	3.58	ALOGPS
logP	0.81	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	16.95	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	32.69 m³·mol⁻¹	ChemAxon
Polarizability	8.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

90474672

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

Fatty acids, tall-oil, Bu esters (CHEM013666)

Structure for CHEM013666: Fatty acids, tall-oil, Bu esters