7-Ethyl-2-methyl-4-undecanolsulfate, sodium salt (CHEM017716)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:34:13 UTC
Update Date2016-11-09 01:15:39 UTC
Accession NumberCHEM017716
Identification
Common Name7-Ethyl-2-methyl-4-undecanolsulfate, sodium salt
ClassSmall Molecule
DescriptionAn anionic surface-active agent used for its wetting properties in industry and used in medicine as an irritant and sclerosing agent for hemorrhoids and varicose veins.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-Ethyl-2-methyl-4-undecanol sulfate sodium saltChEBI
Natrii tetradecylis sulfaChEBI
Niaproof 4ChEBI
Sodium 2-methyl-7-ethylundecanol-4-sulfateChEBI
Sodium 7-ethyl-2-methyl-4-undecanol sulfateChEBI
SotradecolChEBI
Tetradecilsulfato sodicoChEBI
Tetradecyl sulfate de sodiumChEBI
7-Ethyl-2-methyl-4-undecanol sulfuric acid sodium saltGenerator
7-Ethyl-2-methyl-4-undecanol sulphate sodium saltGenerator
7-Ethyl-2-methyl-4-undecanol sulphuric acid sodium saltGenerator
Natrii tetradecylis sulphaGenerator
Sodium 2-methyl-7-ethylundecanol-4-sulfuric acidGenerator
Sodium 2-methyl-7-ethylundecanol-4-sulphateGenerator
Sodium 2-methyl-7-ethylundecanol-4-sulphuric acidGenerator
Sodium 7-ethyl-2-methyl-4-undecanol sulfuric acidGenerator
Sodium 7-ethyl-2-methyl-4-undecanol sulphateGenerator
Sodium 7-ethyl-2-methyl-4-undecanol sulphuric acidGenerator
Tetradecilsulphato sodicoGenerator
Tetradecyl sulfuric acid de sodiumGenerator
Tetradecyl sulphate de sodiumGenerator
Tetradecyl sulphuric acid de sodiumGenerator
Sodium tetradecyl sulfuric acidGenerator
Sodium tetradecyl sulphateGenerator
Sodium tetradecyl sulphuric acidGenerator
Sodium;(7-ethyl-2-methylundecan-4-yl) sulfuric acidGenerator
Sodium;(7-ethyl-2-methylundecan-4-yl) sulphateGenerator
Sodium;(7-ethyl-2-methylundecan-4-yl) sulphuric acidGenerator
TrombovarMeSH
Sotradecol sodiumMeSH
Tetradecyl sulfate, sodiumMeSH
TrombavarMeSH
Sodium tetradecyl sulfateMeSH
Tergitol 4MeSH
Sulfate, sodium tetradecylMeSH
Chemical FormulaC14H29NaO4S
Average Molecular Mass316.430 g/mol
Monoisotopic Mass316.168 g/mol
CAS Registry Number139-88-8
IUPAC Namesodium 7-ethyl-2-methylundecan-4-yl sulfate
Traditional Namesodium 7-ethyl-2-methylundecan-4-yl sulfate
SMILES[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O
InChI IdentifierInChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1
InChI KeyFVEFRICMTUKAML-UHFFFAOYSA-M
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 alkali metal salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility0.008 g/LALOGPS
logP3.97ALOGPS
logP5.04ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity76.65 m³·mol⁻¹ChemAxon
Polarizability33.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-6390000000-074e88f1c4a2c0cc983eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6974000000-c55a8b807f398926357bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05vk-7930000000-e3a642b1277717912c09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9000000000-94db414e371b1f080eeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-fd414c9450badf3b7943Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-7798000000-5bdbf463da3cf0a55569Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9110000000-140370eb7a6a9de75d9aSpectrum
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 IDDB00464
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 LinkSodium tetradecyl sulfate
Chemspider IDNot Available
ChEBI ID75273
PubChem Compound ID8770
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=21649821
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22547840
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22788899
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22803271
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23064824
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23225986
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23395642
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23449774
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23471094
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=23499128
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23759722
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23830674