ContaminantDB: DILAURYL THIODIPROPIONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:24 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005376

Identification

Common Name

DILAURYL THIODIPROPIONATE

Class

Small Molecule

Description

Didodecyl thiobispropanoate is a preservative for foods.

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
Didodecyl thiobispropanoic acid	Generator
3,3'-Thiobispropionic acid, didodecyl ester	HMDB
Carstab DLTDP	HMDB
Neganox DLTP	HMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl ester	HMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)	HMDB
Propionic acid, 3,3'-thiodi-, didodecyl ester	HMDB
Thiodipropionic acid didodecyl ester	HMDB
Thiodipropionic acid dilauryl ester	HMDB
Tyox b	HMDB
PTDE	MeSH, HMDB
Propanoic acid 3,3'-thiobis(didodecyl) ester	MeSH, HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acid	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoate	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₃₀H₅₈O₄S

Average Molecular Mass

514.844 g/mol

Monoisotopic Mass

514.406 g/mol

CAS Registry Number

123-28-4

IUPAC Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

Traditional Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

SMILES

CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

GHKOFFNLGXMVNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
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	1.0e-05 g/L	ALOGPS
logP	9.56	ALOGPS
logP	10.5	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	30	ChemAxon
Refractivity	151.46 m³·mol⁻¹	ChemAxon
Polarizability	68.14 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9300000000-d1a5053622e30ea63f58	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9300000000-d1a5053622e30ea63f58	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p0-5935100000-cedffaec44786c7ea095	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0592070000-755bad3819846e4a3fa9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3950000000-a539ae0e12a489570b9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5900200000-c8b81a3d3afdbe8bdb5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-1496080000-9247f0310e6f61bc9f2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-4794010000-bd20d128ba005a42c474	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-5940000000-6860bef89a54ef8dfc1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0020090000-002f75a741776ed3edf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-2592040000-b22281924fdded5cb3ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00gi-0943000000-56db396d22298c7f154b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3113090000-cc17074eaeddbe829a39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mt-9335430000-416f4f7d98ea9557a30a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-ff0e52978f5042fee52e	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

HMDB0040172

FooDB ID

FDB019883

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

28990

ChEBI ID

Not Available

PubChem Compound ID

31250

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

DILAURYL THIODIPROPIONATE (CHEM005376)

Structure for CHEM005376: DILAURYL THIODIPROPIONATE