ContaminantDB: 2,5,8,11,14-Pentaoxapentadecane

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:18:32 UTC

Update Date

2016-11-09 01:14:09 UTC

Accession Number

CHEM010207

Identification

Common Name

2,5,8,11,14-Pentaoxapentadecane

Class

Small Molecule

Description

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
Bis[2-(2-methoxyethoxy)ethyl] ether	ChEBI
CH3O[CH2CH2O]4ch3	ChEBI
Dimethoxytetraethylene glycol	ChEBI
Glyme 5	ChEBI
Tetraethylene glycol dimethyl ether	ChEBI

Chemical Formula

C₁₀H₂₂O₅

Average Molecular Mass

222.281 g/mol

Monoisotopic Mass

222.147 g/mol

CAS Registry Number

143-24-8

IUPAC Name

2,5,8,11,14-pentaoxapentadecane

Traditional Name

tetraglyme

SMILES

COCCOCCOCCOCCOC

InChI Identifier

InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3

InChI Key

ZUHZGEOKBKGPSW-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:46785 )

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	3.88 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.063	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	57.19 m³·mol⁻¹	ChemAxon
Polarizability	26.15 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f72-9500000000-981936962d4c7419c606	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4i-9000000000-5c18185df6099c5ff626	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-9000000000-40e9d92a804c6759b407	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0pb9-9600000000-c88671536fac8320e09c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0a4i-9000000000-ec6a6e4374138d8301fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0092-0930000000-72fedceaf9de3f4c41c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-eb3048b6986de2da8d6e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0pb9-9700000000-0d54a3a0970e02dea41c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0zfr-5900000000-061a92ac1b761d31ba05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-9200000000-039515a9c7d1959aee54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-9000000000-53a87b2c142b80ab2bed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1290000000-418f453952fadca2c193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8970000000-09c577aa48a15d0f98c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6s-9100000000-2edca62ac497461fdb01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2390000000-6714dca3f8b2ae921e5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-6790000000-31c976de0cbc14952e05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r3-9500000000-20eaa5aaf42aa39222b6	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

HMDB0258894

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

Tetraethylene glycol dimethyl ether

Chemspider ID

13835433

ChEBI ID

46785

PubChem Compound ID

Not Available

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

2,5,8,11,14-Pentaoxapentadecane (CHEM010207)

Structure for CHEM010207: 2,5,8,11,14-Pentaoxapentadecane