4-Dodecylbenzenesulfonic acid Na salt (CHEM025034)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:05:41 UTC
Update Date2016-11-09 01:18:00 UTC
Accession NumberCHEM025034
Identification
Common Name4-Dodecylbenzenesulfonic acid Na salt
ClassSmall Molecule
DescriptionSurfactant for use in washing or lye peeling of fruit and vegetables and poultry scald solutions
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Dodecylbenzenesulfonate na saltGenerator
4-Dodecylbenzenesulphonate na saltGenerator
4-Dodecylbenzenesulphonic acid na saltGenerator
4-Dodecyl-benzenesulfonic acidHMDB
4-Dodecylbenzenesulfonic acidHMDB
P-Dodecylbenzenesulphonic acidHMDB
SDBS SurfactantHMDB
Sodium 4-dodecylbenzene-1-sulfonateGenerator
Sodium 4-dodecylbenzene-1-sulphonateGenerator
Sodium 4-dodecylbenzene-1-sulphonic acidGenerator
Chemical FormulaC18H30NaO3S
Average Molecular Mass349.484 g/mol
Monoisotopic Mass349.181 g/mol
CAS Registry Number121-65-3
IUPAC Namesodium 4-dodecylbenzene-1-sulfonic acid
Traditional Namesodium dodecylbenzenesulfonic acid
SMILES[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1
InChI KeyJHJUUEHSAZXEEO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Organic alkali metal salt
  • Organic oxide
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP6.56ChemAxon
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity92.33 m³·mol⁻¹ChemAxon
Polarizability39.6 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-016u-8892000000-16994dbc54e74eca3013Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0439000000-0a42944dc8e57757fa18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016s-1971000000-7b960a7fb9a3604e6450Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05r0-5970000000-f6e7830a78ce112d5487Spectrum
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 IDHMDB0031033
FooDB IDFDB003027
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 ID19764281
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available