ContaminantDB: 7-Ethyl-2-methyl-4-undecanolsulfate, sodium salt

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:34:13 UTC

Update Date

2026-04-03 07:43:04 UTC

Accession Number

CHEM017716

Identification

Common Name

7-Ethyl-2-methyl-4-undecanolsulfate, sodium salt

Class

Small Molecule

Description

An 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Ethyl-2-methyl-4-undecanol sulfate sodium salt	ChEBI
Natrii tetradecylis sulfa	ChEBI
Niaproof 4	ChEBI
Sodium 2-methyl-7-ethylundecanol-4-sulfate	ChEBI
Sodium 7-ethyl-2-methyl-4-undecanol sulfate	ChEBI
Sotradecol	ChEBI
Tetradecilsulfato sodico	ChEBI
Tetradecyl sulfate de sodium	ChEBI
7-Ethyl-2-methyl-4-undecanol sulfuric acid sodium salt	Generator
7-Ethyl-2-methyl-4-undecanol sulphate sodium salt	Generator
7-Ethyl-2-methyl-4-undecanol sulphuric acid sodium salt	Generator
Natrii tetradecylis sulpha	Generator
Sodium 2-methyl-7-ethylundecanol-4-sulfuric acid	Generator
Sodium 2-methyl-7-ethylundecanol-4-sulphate	Generator
Sodium 2-methyl-7-ethylundecanol-4-sulphuric acid	Generator
Sodium 7-ethyl-2-methyl-4-undecanol sulfuric acid	Generator
Sodium 7-ethyl-2-methyl-4-undecanol sulphate	Generator
Sodium 7-ethyl-2-methyl-4-undecanol sulphuric acid	Generator
Tetradecilsulphato sodico	Generator
Tetradecyl sulfuric acid de sodium	Generator
Tetradecyl sulphate de sodium	Generator
Tetradecyl sulphuric acid de sodium	Generator
Sodium tetradecyl sulfuric acid	Generator
Sodium tetradecyl sulphate	Generator
Sodium tetradecyl sulphuric acid	Generator
Sodium;(7-ethyl-2-methylundecan-4-yl) sulfuric acid	Generator
Sodium;(7-ethyl-2-methylundecan-4-yl) sulphate	Generator
Sodium;(7-ethyl-2-methylundecan-4-yl) sulphuric acid	Generator
Trombovar	MeSH
Sotradecol sodium	MeSH
Tetradecyl sulfate, sodium	MeSH
Trombavar	MeSH
Sodium tetradecyl sulfate	MeSH
Tergitol 4	MeSH
Sulfate, sodium tetradecyl	MeSH

Chemical Formula

C₁₄H₂₉NaO₄S

Average Molecular Mass

316.430 g/mol

Monoisotopic Mass

316.168 g/mol

CAS Registry Number

139-88-8

IUPAC Name

sodium 7-ethyl-2-methylundecan-4-yl sulfate

Traditional Name

sodium 7-ethyl-2-methylundecan-4-yl sulfate

SMILES

[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O

InChI Identifier

InChI=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 Key

FVEFRICMTUKAML-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric 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 Framework

Aliphatic acyclic compounds

External Descriptors

organic sodium salt (CHEBI:75273 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.008 g/L	ALOGPS
logP	3.97	ALOGPS
logP	5.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	76.65 m³·mol⁻¹	ChemAxon
Polarizability	33.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-6390000000-074e88f1c4a2c0cc983e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6974000000-c55a8b807f398926357b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05vk-7930000000-e3a642b1277717912c09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9000000000-94db414e371b1f080eea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0109000000-fd414c9450badf3b7943	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-7798000000-5bdbf463da3cf0a55569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9110000000-140370eb7a6a9de75d9a	Spectrum