ContaminantDB: DIETHYLENE 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 02:00:38 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005325

Identification

Common Name

DIETHYLENE GLYCOL DISTEARATE

Class

Small Molecule

Description

Diluent in colour additive mixtures for colouring eggshell

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethylene glycol distearic acid	Generator
Octadecanoic acid, 1,1'-(oxydi-2,1-ethanediyl) ester	HMDB
Octadecanoic acid, oxydi-2,1-ethanediyl ester	HMDB
Oxydi-2,1-ethanediyl dioctadecanoate	HMDB
Oxydiethane-1,2-diyl distearate	HMDB
Oxydiethylene stearate	HMDB
Stearic acid, oxydiethylene ester	HMDB
Witconol cad	HMDB
2-[2-(Octadecanoyloxy)ethoxy]ethyl octadecanoic acid	Generator
Diethylene glycol distearate	MeSH

Chemical Formula

C₄₀H₇₈O₅

Average Molecular Mass

639.044 g/mol

Monoisotopic Mass

638.585 g/mol

CAS Registry Number

109-30-8

IUPAC Name

2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

Traditional Name

2-[2-(octadecanoyloxy)ethoxy]ethyl octadecanoate

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41)44-37-35-43-36-38-45-40(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

InChI Key

YKDMBTQVKVEMSA-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
Ether
Dialkyl ether
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	1.2e-05 g/L	ALOGPS
logP	10.51	ALOGPS
logP	14.36	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	191.18 m³·mol⁻¹	ChemAxon
Polarizability	87.21 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	splash10-0cdr-5497000000-386ae59c5b99ced90958	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1095008000-3d989e15484f20929174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-2293101000-6236e5f5178ab7ca8502	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0100-3390210000-f4114e7ebd551a6e0687	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00m0-0091004000-2a3fd09ff940d9a5dd32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015i-1093001000-4b242dd30d9fe8de80c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lu-3091000000-c3f683703fae3d17e3cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0014009000-3507f33400cdd9a50c34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0092003000-763d41761c3b440c8bb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-3193000000-ce073e2903b814cca402	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4125019000-36cb42238eac80aad807	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-9475004000-bfa8a6386cd42bfe69a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9110000000-288ab633611fcef7e58f	Spectrum