ContaminantDB: Hexanoic acid, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:55:47 UTC

Update Date

2016-11-09 01:13:54 UTC

Accession Number

CHEM008963

Identification

Common Name

Hexanoic acid, sodium salt

Class

Small Molecule

Description

An organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexanoic acid, sodium salt	ChEBI
Sodium caproate	ChEBI
Sodium capronate	ChEBI
Sodium N-caproate	ChEBI
Hexanoate, sodium salt	Generator
Sodium caproic acid	Generator
Sodium capronic acid	Generator
Sodium N-caproic acid	Generator
Sodium hexanoic acid	Generator
Sodium;hexanoic acid	Generator
Hexanoate	MeSH
Hexanoic acid, calcium salt	MeSH
Hexanoic acid, sodium salt, 1-(11)C-labeled	MeSH
Hexanoic acid, barium salt	MeSH
Hexanoic acid, potassium salt	MeSH
N-Caproic acid	MeSH
Bismuth(III)hexanoate	MeSH
Caproic acid	MeSH
Hexanoic acid, copper (2+) salt	MeSH
Hexanoic acid, nickel (2+) salt	MeSH
Bi(ohex)3	MeSH
Hexanoic acid, manganese (2+) salt	MeSH
Hexanoic acid	MeSH
Capronic acid	MeSH
Caproate	MeSH
Hexanoic acid, rhodium (2+) salt	MeSH

Chemical Formula

C₆H₁₁NaO₂

Average Molecular Mass

138.142 g/mol

Monoisotopic Mass

138.066 g/mol

CAS Registry Number

10051-44-2

IUPAC Name

sodium hexanoate

Traditional Name

sodium hexanoate

SMILES

[Na+].CCCCCC([O-])=O

InChI Identifier

InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1

InChI Key

UDWXLZLRRVQONG-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 sodium 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	16 g/L	ALOGPS
logP	1.97	ALOGPS
logP	1.81	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	5.09	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	4	ChemAxon
Refractivity	41.91 m³·mol⁻¹	ChemAxon
Polarizability	12.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0075-9600000000-9edfd483143986a78de9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0097-9100000000-36d3fa737d759ecc5210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-42fc7a71685d283e7084	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-2fc9a4bdbb0e6e792d20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4900000000-29c077ed95d5be838d7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014m-9000000000-aaa041d45c9591c9255e	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

Not Available

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

114126

PubChem Compound ID

24876

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23871310

Hexanoic acid, sodium salt (CHEM008963)

Structure for CHEM008963: Hexanoic acid, sodium salt