DILAURYL THIODIPROPIONATE (CHEM005376)

Record Information
Version1.0
Creation Date2016-05-19 02:01:24 UTC
Update Date2026-08-22 10:28:10 UTC
Accession NumberCHEM005376
Identification
Common NameDILAURYL THIODIPROPIONATE
ClassSmall Molecule
Description
Didodecyl thiobispropanoate is a preservative for foods.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Didodecyl thiobispropanoic acidGenerator
3,3'-Thiobispropionic acid, didodecyl esterHMDB
Carstab DLTDPHMDB
Neganox DLTPHMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl esterHMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)HMDB
Propionic acid, 3,3'-thiodi-, didodecyl esterHMDB
Thiodipropionic acid didodecyl esterHMDB
Thiodipropionic acid dilauryl esterHMDB
Tyox bHMDB
PTDEMeSH, HMDB
Propanoic acid 3,3'-thiobis(didodecyl) esterMeSH, HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acidGenerator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoateGenerator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acidGenerator
Chemical FormulaC30H58O4S
Average Molecular Mass514.844 g/mol
Monoisotopic Mass514.406 g/mol
CAS Registry Number123-28-4
IUPAC Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
Traditional Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
InChI IdentifierInChI=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 KeyGHKOFFNLGXMVNJ-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP9.56ALOGPS
logP10.5ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity151.46 m³·mol⁻¹ChemAxon
Polarizability68.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040172
FooDB IDFDB019883
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28990
ChEBI IDNot Available
PubChem Compound ID31250
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.