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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:55 UTC
Update Date2019-01-11 19:58:36 UTC
HMDB IDHMDB0040172
Secondary Accession Numbers
  • HMDB40172
Metabolite Identification
Common NameDidodecyl thiobispropanoate
DescriptionDidodecyl thiobispropanoate is a preservative for foods.
Structure
Data?1547236716
Synonyms
ValueSource
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
Propanoic acid 3,3'-thiobis(didodecyl) esterMeSH
Chemical FormulaC30H58O4S
Average Molecular Weight514.844
Monoisotopic Molecular Weight514.405581034
IUPAC Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
Traditional Namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
CAS Registry Number123-28-4
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 KeyGHKOFFNLGXMVNJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point43 - 44 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-d1a5053622e30ea63f58JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-d1a5053622e30ea63f58JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00p0-5935100000-cedffaec44786c7ea095JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0592070000-755bad3819846e4a3fa9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3950000000-a539ae0e12a489570b9aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5900200000-c8b81a3d3afdbe8bdb5bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-1496080000-9247f0310e6f61bc9f2dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-4794010000-bd20d128ba005a42c474JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059i-5940000000-6860bef89a54ef8dfc1fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019883
KNApSAcK IDNot Available
Chemspider ID28990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31250
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .