ContaminantDB: 2,5,8,11-Tetraoxadodecane

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:04:35 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009415

Identification

Common Name

2,5,8,11-Tetraoxadodecane

Class

Small Molecule

Description

Triethylene glycol dimethyl ether (also called triglyme) is a glycol ether used as a solvent.

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
1,2-Bis(2-methoxyethoxy)ethane	ChEBI
1-Methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane	ChEBI
Dimethyl ether OF triethylene glycol	ChEBI
Glyme 4	ChEBI
Triethylene glycol dimethyl ether	MeSH

Chemical Formula

C₈H₁₈O₄

Average Molecular Mass

178.226 g/mol

Monoisotopic Mass

178.121 g/mol

CAS Registry Number

112-49-2

IUPAC Name

2,5,8,11-tetraoxadodecane

Traditional Name

triglyme

SMILES

COCCOCCOCCOC

InChI Identifier

InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3

InChI Key

YFNKIDBQEZZDLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyether (CHEBI:44842 )

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	16.7 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-0.016	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	46.14 m³·mol⁻¹	ChemAxon
Polarizability	20.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-475d0f859a4c432162ca	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0fb9-0900000000-e554a46cba24e974f819	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0pb9-9500000000-f91f82220ee53ea9ee29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-63fabfd0315b74c04844	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-5900000000-b819426949dae04b3bf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-6616c9968830e3eee90f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-18d11bcefa850fb77725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-fcd4a987faa38a4ed394	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0573-9200000000-131ca7d293546ec4e5ff	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

DB02078

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

Triglyme

Chemspider ID

Not Available

ChEBI ID

44842

PubChem Compound ID

8189

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=21977005

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23644568

2,5,8,11-Tetraoxadodecane (CHEM009415)

Structure for CHEM009415: 2,5,8,11-Tetraoxadodecane