Diisobutyl sodium sulfosuccinate (CHEM009776)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:10:57 UTC
Update Date2026-04-16 22:38:06 UTC
Accession NumberCHEM009776
Identification
Common NameDiisobutyl sodium sulfosuccinate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonic acidGenerator
Sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulphonateGenerator
Sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulphonic acidGenerator
Chemical FormulaC12H21NaO7S
Average Molecular Mass332.340 g/mol
Monoisotopic Mass332.091 g/mol
CAS Registry Number127-39-9
IUPAC Namesodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate
Traditional Namesodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate
SMILES[Na+].CC(C)COC(=O)CC(C(=O)OCC(C)C)S([O-])(=O)=O
InChI IdentifierInChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1
InChI KeyNTWXWSVUSTYPJH-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic alkali metal salt
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic salt
  • Organic sodium salt
  • 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 Solubility0.8 g/LALOGPS
logP1.85ALOGPS
logP1.68ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-0.87ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area109.8 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity69.42 m³·mol⁻¹ChemAxon
Polarizability30.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9031000000-cdb20646e64163723cebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9420000000-80694a772e9324ee3337Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-a9a8458cfea8f82f9853Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-3293000000-4483fab4d176620c9d04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3790000000-85c71f2904fb540aab71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9300000000-6089013c51eb5ed730e6Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID61069
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available