ContaminantDB: POLYOXYETHYLENE DIOLEATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:23:04 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007242

Identification

Common Name

POLYOXYETHYLENE DIOLEATE

Class

Small Molecule

Description

Polyoxyethylene dioleate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Polyoxyethylene dioleic acid	Generator
2-[(9Z)-Octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoic acid	HMDB
Dioleoyl ethylene glycol	HMDB
DOlEG	HMDB

Chemical Formula

C₃₈H₇₀O₄

Average Molecular Mass

590.960 g/mol

Monoisotopic Mass

590.527 g/mol

CAS Registry Number

9005-07-6

IUPAC Name

2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

Traditional Name

2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z)-octadec-9-enoate

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OCCOC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/b19-17-,20-18-

InChI Key

NKSOSPOXQKNIKJ-CLFAGFIQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.7e-06 g/L	ALOGPS
logP	10.64	ALOGPS
logP	13.69	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	182.37 m³·mol⁻¹	ChemAxon
Polarizability	78.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0pvr-4394200000-b4eed278d2603a04ca6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-0095080000-56d82c9fac9cd3bae753	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-2292110000-30aa64eef02d8247672a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00y0-2390210000-801e414eb1939854d140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q0-0091040000-4177571f036369c18de3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03ei-0092010000-f85efefae183c03d6568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03el-3090000000-8bf6bc91460d350e5327	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1225190000-dc8dc10c58a58ca243a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-7539430000-8dffc19c0496a1a1ec76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9102110000-bbb8cc3d22b34fe7ccbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-0092060000-4aadacfce34c6440f5b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p5-2092010000-d858de729f3f8c05bd2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ai-4092000000-01ce7ecdca2eadfe0068	Spectrum