Advastab 17 mok (CHEM010382)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:21:31 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010382
Identification
Common NameAdvastab 17 mok
ClassSmall Molecule
DescriptionDioctyltin isooctylthioglycolate is used as a heat stabiliser for rigid PVC used in food and drink application
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dioctyltin isooctylthioglycolic acidGenerator
2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate, 14ciHMDB
Advastab 17 mokHMDB
Advastab 17molHMDB
Bis(2-ethylhexyl thioglycolato)dioctyltinHMDB
Bis(2-ethylhexyl) ((dioctylstannylene)dithio)diacetateHMDB
Di-(N-octyl)tin S,s'-bis(isooctylmercaptoacetate)HMDB
Di-N-octyltin bis(2-ethylhexyl mercaptoacetate)HMDB
Di-N-octyltin-2-ethylhexyl-dimercaptoethanoateHMDB
Di-N-octyltin-dithioglycolic acid 2-ethylhexyl esterHMDB
Dioctyltin bis(2-ethylhexyl thioglycolate)HMDB
Dioctyltin bis(2-ethylhexylmercaptoacetate)HMDB
Dioctyltin bis(isooctylmercaptoacetate)HMDB
Dioctyltin S,s'-bis(2-ethylhexylthioglycolate)HMDB
Dioctyltinbis(2-ethylhexyl mercaptoacetate)HMDB
Tin, bis(mercaptoacetate)dioctyl-, bis(2-ethylhexyl) esterHMDB
Tin, dioctyl-, bis(2-ethylhexylthioglycolate)HMDB
Irgastab 17 mokHMDB
Di-N-octyltin-2-ethyl-N-hexyldithioglycollateHMDB
Chemical FormulaC36H72O4S2Sn
Average Molecular Mass751.790 g/mol
Monoisotopic Mass752.389 g/mol
CAS Registry Number15571-58-1
IUPAC Name2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate
Traditional Nameadvastab 17 mok
SMILESCCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC
InChI IdentifierInChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChI KeyVXGIVDFKZKMKQO-UHFFFAOYSA-L
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
  • Dialkyltin salt
  • Sulfenyl compound
  • Organic metal salt
  • Dialkyltin
  • Carbonyl group
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organometallic compound
  • Organic post-transition metal moeity
  • Organic oxide
  • Organic tin salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility1.1e-05 g/LALOGPS
logP9.95ALOGPS
logP14.68ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity189.26 m³·mol⁻¹ChemAxon
Polarizability83.27 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, Positivesplash10-03di-5910022000-b0ee892ca2b6c7a69e68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-129f983a714577251046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-129f983a714577251046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-129f983a714577251046Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000900-ec3fa416b91ab37c466aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000000900-ec3fa416b91ab37c466aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000000900-ec3fa416b91ab37c466aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-0000041900-450b073a47d567b2d391Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9300041000-5478f8695a0220a807fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0900-9700000000-c5f6d88b8a853fe6b740Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000040900-63382b63f1b58bf0cff7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0208290100-6afde1847263bcb57ddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2400629100-b7a74cd75ce793596e25Spectrum
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 IDHMDB0031615
FooDB IDFDB008252
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7850483
ChEBI IDNot Available
PubChem Compound ID15978303
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.