ContaminantDB: Diethylene glycol monoethyl ether

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:03:36 UTC

Update Date

2016-10-28 10:02:25 UTC

Accession Number

CHEM009361

Identification

Common Name

Diethylene glycol monoethyl ether

Class

Small Molecule

Description

A primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2.

Contaminant Sources

Cosmetic Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Carbitol	ChEBI
Diglycol monoethyl ether	ChEBI
Ethoxy diglycol	ChEBI
Ethoxydiglycol	ChEBI
Ethyl digol	ChEBI
Transcutol p	MeSH
Transcutol HP	MeSH
Ethylcarbitol	MeSH
Ethyl carbitol	MeSH
Transcutol	MeSH

Chemical Formula

C₆H₁₄O₃

Average Molecular Mass

134.174 g/mol

Monoisotopic Mass

134.094 g/mol

CAS Registry Number

111-90-0

IUPAC Name

2-(2-ethoxyethoxy)ethan-1-ol

Traditional Name

2-(2-ethoxyethoxy)ethanol

SMILES

CCOCCOCCO

InChI Identifier

InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

InChI Key

XXJWXESWEXIICW-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

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:40572 )
diether (CHEBI:40572 )
hydroxypolyether (CHEBI:40572 )

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	177 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.26	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	35.1 m³·mol⁻¹	ChemAxon
Polarizability	15.46 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

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-571a681a0c459379a0c7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-f3cf05e953c5a05199b9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-38592a327ca552ae4d4c	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-4900000000-e91139bf3c23eb5688d9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-b49c9922c7da1f2f7486	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9000000000-8b7db276eda91016dcab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-ebbd5684bbb40a2e42d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9800000000-5fe0b80803953d9f9b32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-5bdd667679a4849fa65b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-1864cbe65f7242cba2a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-7900000000-cf17319ef3406a44d462	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06rf-9000000000-7ad5aad37d74e0a88970	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

HMDB0062104

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

2-(2-Ethoxyethoxy)ethanol

Chemspider ID

Not Available

ChEBI ID

40572

PubChem Compound ID

8146

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=22151944

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23754165

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24269627

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=9114289

Diethylene glycol monoethyl ether (CHEM009361)

Structure for CHEM009361: Diethylene glycol monoethyl ether