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
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
PTDEHMDB
Propanoic acid 3,3'-thiobis(didodecyl) esterHMDB
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
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9CI)manual
Tyox Bmanual
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
Chemical FormulaC30H58O4S
IUPAC namedodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate
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
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
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
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
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