ContaminantDB: Potassium dodecyl sulphate (C12 ASO4 K)

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

Record Information

Version

1.0

Creation Date

2016-05-19 05:03:53 UTC

Update Date

2016-10-28 10:02:49 UTC

Accession Number

CHEM015783

Identification

Common Name

Potassium dodecyl sulphate (C12 ASO4 K)

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lauryl sulfuric acid	ChEBI
Monododecyl hydrogen sulfate	ChEBI
Sulfuric acid, monododecyl ester	ChEBI
Lauryl sulfate	Generator
Lauryl sulphate	Generator
Lauryl sulphuric acid	Generator
Monododecyl hydrogen sulfuric acid	Generator
Monododecyl hydrogen sulphate	Generator
Monododecyl hydrogen sulphuric acid	Generator
Sulfate, monododecyl ester	Generator
Sulphate, monododecyl ester	Generator
Sulphuric acid, monododecyl ester	Generator
Dodecyl sulfuric acid	Generator
Dodecyl sulphate	Generator
Dodecyl sulphuric acid	Generator
Ammonium dodecyl sulfate	MeSH
Ammonium lauryl sulfate	MeSH
Dodecyl sulfate, ammonium salt	MeSH
Dodecyl sulfate, calcium salt	MeSH
Dodecyl sulfate, magnesium salt	MeSH
Dodecyl sulfate, silver (+1) salt	MeSH
Lithium dodecyl sulfate	MeSH
Potassium dodecyl sulfate	MeSH
Dodecyl sulfate, cobalt (+2) salt	MeSH
Dodecyl sulfate, lithium salt	MeSH
Dodecyl sulfate, potassium salt	MeSH
Dodecyl sulfate, zinc salt (2:1)	MeSH
Magnesium dodecyl sulfate	MeSH
Dodecyl sulfate, magnesium, sodium salt (4:1:2)	MeSH
Dodecyl sulfate, manganese (+2) salt	MeSH
Dodecyl sulfate, nickel (+2) salt	MeSH
Dodecyl sulfate, rubidium salt	MeSH
Dodecyl sulfate, strontium salt	MeSH
Dodecyl sulfate, thallium (+1) salt	MeSH
Lithium lauryl sulfate	MeSH
Dodecyl sulfate, barium salt	MeSH
Dodecyl sulfate, cadmium salt	MeSH
Dodecyl sulfate, cesium salt	MeSH
Dodecyl sulfate, copper (+2) salt	MeSH
Dodecyl sulfate, lead (+2) salt	MeSH
Dodecyl sulfate, manganese salt	MeSH
Laurylsulfate	MeSH
Magnesium lauryl sulfate	MeSH
DODECYL sulfATE	ChEBI
Dodecyl hydrogen sulfuric acid	Generator
Dodecyl hydrogen sulphate	Generator
Dodecyl hydrogen sulphuric acid	Generator

Chemical Formula

C₁₂H₂₆O₄S

Average Molecular Mass

266.397 g/mol

Monoisotopic Mass

266.155 g/mol

CAS Registry Number

4706-78-9

IUPAC Name

(dodecyloxy)sulfonic acid

Traditional Name

N-dodecyl sulfate

SMILES

CCCCCCCCCCCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChI Key

MOTZDAYCYVMXPC-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).

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 oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkyl sulfate (CHEBI:45599 )

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	0.011 g/L	ALOGPS
logP	1.77	ALOGPS
logP	4.42	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	68.93 m³·mol⁻¹	ChemAxon
Polarizability	31.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-03di-7910000000-4348e8fc54dac193b2be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-014i-0950000000-6709f48f66c2729b3d4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-0090000000-4958309b57fc476b3a45	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-2090000000-58e2a275a00d7579a9a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1690000000-7b90de9db5e641f6c78b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-2827b7c659716a809df8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-67079e963354828155fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1190000000-81a4d723a4a3f1488b32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9880000000-3a5548e240da7a37790f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-9400000000-552ec0acb1c495fc0e68	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB03967

HMDB ID

HMDB0168125

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

45599

PubChem Compound ID

8778

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Potassium dodecyl sulphate (C12 ASO4 K) (CHEM015783)

Structure for CHEM015783: Potassium dodecyl sulphate (C12 ASO4 K)