Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2015-07-21 06:39:37 UTC
Primary IDFDB019883
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDidodecyl thiobispropanoate
DescriptionPreservative for foods
CAS Number123-28-4
Structure
Thumb
Synonyms
SynonymSource
3,3'-Thiobispropionic acid, didodecyl esterbiospider
Carstab DLTDPdb_source
Neganox DLTPdb_source
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl estermanual
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9CI)manual
Propionic acid, 3,3'-thiodi-, didodecyl esterbiospider
Thiodipropionic acid didodecyl esterbiospider
Thiodipropionic acid dilauryl esterbiospider
Tyox Bmanual
Predicted PropertiesNot Available
Chemical FormulaC30H58O4S
IUPAC name
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
Isomeric SMILESCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
Average Molecular Weight514.844
Monoisotopic Molecular Weight514.405581034
Classification
ClassificationNot classified
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.99%; H 11.35%; O 12.43%; S 6.23%DFC
Melting PointMp 43-44° (39°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-d1a5053622e30ea63f58View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9300000000-d1a5053622e30ea63f58View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00p0-5935100000-cedffaec44786c7ea095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0592070000-755bad3819846e4a3fa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3950000000-a539ae0e12a489570b9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5900200000-c8b81a3d3afdbe8bdb5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-1496080000-9247f0310e6f61bc9f2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-4794010000-bd20d128ba005a42c474View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059i-5940000000-6860bef89a54ef8dfc1fView in MoNA
ChemSpider ID28990
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31250
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40172
CRC / DFC (Dictionary of Food Compounds) IDCSL75-S:MFB59-L
EAFUS ID943
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1236571
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference