Dilauryl 3,3'-thiodipropionate (CHEM031826)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:56:59 UTC
Update Date2016-11-09 01:19:20 UTC
Accession NumberCHEM031826
Identification
Common NameDilauryl 3,3'-thiodipropionate
ClassSmall Molecule
DescriptionDilauryl 3,3'-thiodipropionate is a food and polymer antioxidant.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dilauryl 3,3'-thiodipropionic acidGenerator
Dilauryl 3,3'-dithiodipropionateHMDB
Propanoic acid, 3,3'-dithiobis-, 1,1'-didodecyl esterHMDB
Propanoic acid, 3,3'-dithiobis-, didodecyl ester (9ci)HMDB
Propionic acid, 3,3'-dithiodi-, didodecyl ester (7ci,8ci)HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoic acidGenerator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulphanyl}propanoateGenerator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulphanyl}propanoic acidGenerator
Chemical FormulaC30H58O4S2
Average Molecular Mass546.909 g/mol
Monoisotopic Mass546.378 g/mol
CAS Registry Number5926-55-6
IUPAC Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoate
Traditional Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoate
SMILESCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCC
InChI IdentifierInChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-36-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChI KeyOHCIBJNNZNPROG-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
  • Dialkyldisulfide
  • Organic disulfide
  • Carboxylic acid ester
  • Sulfenyl compound
  • 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 Solubility1.7e-05 g/LALOGPS
logP9.68ALOGPS
logP10.78ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity159.56 m³·mol⁻¹ChemAxon
Polarizability70.53 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02tc-5936000000-8f4b2e9ac57684755d9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0544090000-ea2f353d8dfdece3c196Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2922000000-77df86e8a1114cee4f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5910200000-6a352928072f2da6293fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0429060000-39dca6f36e184ae8bb88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-5894010000-6fff342cf1bfc9367d10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-1923000000-f41bdbe013c6bf004428Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3012090000-e17a8d1f5bd2f658024fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054k-9616460000-aec836c934f9fd214137Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-8d0a96673fbb012d0f69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0145090000-173826ef6c5c892bc0beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-6795030000-39b1953746793175ba26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0429100000-2dbd9fb59a4dceee7089Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0038474
FooDB IDFDB017838
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777257
ChEBI IDNot Available
PubChem Compound ID24758198
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.