ContaminantDB: ETHYLENE GLYCOL DISTEARATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:05 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005587

Identification

Common Name

ETHYLENE GLYCOL DISTEARATE

Class

Small Molecule

Description

Ethylene glycol distearate 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
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethylene glycol distearic acid	Generator
1,2-Ethanediyl bis(octadecanoate)	HMDB
Alkamuls egds	HMDB
EGDS	HMDB
Elfan L 310	HMDB
Emalex eg-di-S	HMDB
Emerest 2355	HMDB
Ethane-1,2-diyl dioctadecanoate	HMDB
Ethylene distearate	HMDB
Ethylene glycol dioctadecanoate	HMDB
Ethylene glycol distearate va	HMDB
Ethylene glycol, distearate	HMDB
Ethylene stearate	HMDB
Genapol PMS	HMDB
Kemester egds	HMDB
kessco Egds	HMDB
Lexemul egds	HMDB
lipo Egds	HMDB
Mapeg egds	HMDB
Mcalester egds	HMDB
Octadecanoic acid, 1,1'-(1,2-ethanediyl) ester	HMDB
Octadecanoic acid, 1,2-ethanediyl ester	HMDB
Pegosperse 50 DS	HMDB
Rewopal PG 280	HMDB
Rita edgs	HMDB
Secoster DMS	HMDB
Stearic acid, ethylene ester	HMDB
Stearic acid, ethylene ester (8ci)	HMDB

Chemical Formula

C₃₈H₇₄O₄

Average Molecular Mass

594.992 g/mol

Monoisotopic Mass

594.559 g/mol

CAS Registry Number

627-83-8

IUPAC Name

2-(octadecanoyloxy)ethyl octadecanoate

Traditional Name

glycol distearate

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H74O4/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/h3-36H2,1-2H3

InChI Key

FPVVYTCTZKCSOJ-UHFFFAOYSA-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	1.1e-05 g/L	ALOGPS
logP	10.72	ALOGPS
logP	14.41	ChemAxon
logS	-7.7	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	37	ChemAxon
Refractivity	180.14 m³·mol⁻¹	ChemAxon
Polarizability	81.8 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	splash10-02t9-4394100000-befafa65aab39d379629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0095080000-35f949396a00d11da154	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02vj-1293010000-b1264d19b17e9af1e6fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0109-2390210000-9bbfa3d537939e3b9596	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00l6-0091040000-1ffe7b7f0b9e8297f58b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-0092010000-4f4b9d6b013367768d01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00m3-3090000000-dbc9b4c8715710212052	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0054090000-8d21282ec8934e653eda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-1093030000-f7bbed5d48e03032d4b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2094000000-0041f1a461d0a1604878	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4114190000-14bc4b7ee26695564c59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r1-9344140000-6f4ac64a89efc7fc26dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-f507209a281f0afadebf	Spectrum