ContaminantDB: Ethylhexylglycerin

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:53:06 UTC

Update Date

2016-10-28 10:02:27 UTC

Accession Number

CHEM021043

Identification

Common Name

Ethylhexylglycerin

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Octoxyglycerin	MeSH
Ethylhexylglycerin	MeSH
3-(2-Ethylhexyloxy)propane-1,2-diol	MeSH

Chemical Formula

C₁₁H₂₄O₃

Average Molecular Mass

204.310 g/mol

Monoisotopic Mass

204.173 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-[(2-ethylhexyl)oxy]propane-1,2-diol

Traditional Name

3-[(2-ethylhexyl)oxy]propane-1,2-diol

SMILES

CCCCC(CC)COCC(O)CO

InChI Identifier

InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3

InChI Key

NCZPCONIKBICGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

Monoalkylglycerols

Alternative Parents

Substituents

Monoalkylglycerol
1-o-alkylglycerol
Glycerol ether
Secondary alcohol
1,2-diol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	2.73 g/L	ALOGPS
logP	2.14	ALOGPS
logP	1.83	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	57.42 m³·mol⁻¹	ChemAxon
Polarizability	24.94 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2980000000-fc81a9cdcc85717e9c01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bti-6910000000-cdca2d82248ff8207830	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-9200000000-de3d307ff4d441530dfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3490000000-3e6f1683f96c3332ea61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-11di-6920000000-51ad7fa26392ec16d915	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-95e1e107b0178cefcc48	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

9859093

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

Ethylhexylglycerin (CHEM021043)

Structure for CHEM021043: Ethylhexylglycerin