2-ethylhexylsulfate (CHEM045246)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:58:55 UTC
Update Date2016-11-09 01:23:18 UTC
Accession NumberCHEM045246
Identification
Common Name2-ethylhexylsulfate
ClassSmall Molecule
DescriptionAn alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
[(2-Ethylhexyl)oxy]sulfonic acidChEBI
Sulfuric acid, mono(2-ethylhexyl) esterChEBI
[(2-Ethylhexyl)oxy]sulfonateGenerator
[(2-Ethylhexyl)oxy]sulphonateGenerator
[(2-Ethylhexyl)oxy]sulphonic acidGenerator
Sulfate, mono(2-ethylhexyl) esterGenerator
Sulphate, mono(2-ethylhexyl) esterGenerator
Sulphuric acid, mono(2-ethylhexyl) esterGenerator
2-Ethyl-1-hexanol sulfuric acidGenerator
2-Ethyl-1-hexanol sulphateGenerator
2-Ethyl-1-hexanol sulphuric acidGenerator
2-Ethylhexyl sulfuric acidHMDB
2-Ethylhexyl sulphateHMDB
2-Ethylhexyl sulphuric acidHMDB
2-Ethyl-1-hexanol sulfateChEBI
Chemical FormulaC8H18O4S
Average Molecular Mass210.291 g/mol
Monoisotopic Mass210.093 g/mol
CAS Registry NumberNot Available
IUPAC Name[(2-ethylhexyl)oxy]sulfonic acid
Traditional Namesodium ethasulfate
SMILESCCCCC(CC)COS(O)(=O)=O
InChI IdentifierInChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChI KeyMHGOKSLTIUHUBF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.72 g/LALOGPS
logP0.93ALOGPS
logP2.56ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.4 m³·mol⁻¹ChemAxon
Polarizability22.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0nos-7900000000-2a8ab8bbe5400632cbecSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2590000000-2b01d4a4ae3a3197b458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-ba5c69b966af481ad44eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-1142d883a27ce6b37009Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1190000000-cba593ce4297f4734062Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9870000000-024f910a9e94ffc6b470Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9200000000-c71ec63465e23c8c4899Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-9200000000-3ac0a670686010e5888fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5be404f60dbd41e8e061Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1d6c74a8718b616bafe1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-c870babe24a33542d7b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4090000000-2eb52c1a496d61527744Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9000000000-b6d4257277f8be3dc639Spectrum
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 IDHMDB0033373
FooDB IDFDB011403
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29097
ChEBI ID88117
PubChem Compound ID31364
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24437579
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=4053278
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=5460439
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=5961556
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.