ContaminantDB: POTASSIUM CAPRYLATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:23:21 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007260

Identification

Common Name

POTASSIUM CAPRYLATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium octanoic acid	Generator
Caprylic acid, cadmium salt	MeSH
Caprylic acid, chromium(+2) salt	MeSH
Caprylic acid, lead(+2) salt	MeSH
Caprylic acid, manganese salt	MeSH
Caprylic acid, sodium salt	MeSH
Caprylic acid, aluminum salt	MeSH
Caprylic acid, ammonia salt	MeSH
Caprylic acid, cesium salt	MeSH
Caprylic acid, copper(+2) salt	MeSH
Caprylic acid, iridum(+3) salt	MeSH
Caprylic acid, nickel(+2) salt	MeSH
Caprylic acid, tin(+2) salt	MeSH
Caprylic acid, zirconium(+4) salt	MeSH
Octanoate	MeSH
Caprylic acid, 14C-labeled	MeSH
Caprylic acid, barium salt	MeSH
Caprylic acid, cobalt salt	MeSH
Caprylic acid, copper salt	MeSH
Caprylic acid, iron(+3) salt	MeSH
Caprylic acid, lithium salt	MeSH
Caprylic acid, potassium salt	MeSH
Caprylic acid, ruthenium(+3) salt	MeSH
Octanoic acid	MeSH
Sodium caprylate	MeSH
Sodium octanoate	MeSH
Caprylic acid	MeSH
Caprylic acid, calcium salt	MeSH
Caprylic acid, lanthanum(+3) salt	MeSH
Caprylic acid, sodium salt, 11C-labeled	MeSH
Caprylic acid, tin salt	MeSH
Caprylic acid, zinc salt	MeSH
Caprylic acid, zirconium salt	MeSH

Chemical Formula

C₈H₁₅KO₂

Average Molecular Mass

182.302 g/mol

Monoisotopic Mass

182.071 g/mol

CAS Registry Number

764-71-6

IUPAC Name

potassium octanoate

Traditional Name

potassium octanoate

SMILES

[K+].CCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C8H16O2.K/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1

InChI Key

RLEFZEWKMQQZOA-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic potassium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	1.42 g/L	ALOGPS
logP	3	ALOGPS
logP	2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	5.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.11 m³·mol⁻¹	ChemAxon
Polarizability	16.95 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00o9-1900000000-75717becbe93ba2a04d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6900000000-a11e53e7c94f2e91de51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-3e37464656c738faa245	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-45f8bf9a06a20e1ac590	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-fd960e25d63a8d6e361a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0032-9200000000-7a79dec251aa765f4648	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

Not Available

HMDB ID

HMDB0303345

FooDB ID

FDB011450

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

8351901

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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 CAPRYLATE (CHEM007260)

Structure for CHEM007260: POTASSIUM CAPRYLATE