ContaminantDB: 3-Oxooctanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 19:22:13 UTC

Update Date

2016-11-09 01:22:09 UTC

Accession Number

CHEM039932

Identification

Common Name

3-Oxooctanoic acid

Class

Small Molecule

Description

A derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Keto-N-caprylic acid	ChEBI
3-Ketooctanoic acid	ChEBI
beta-Ketocaprylic acid	ChEBI
beta-Ketooctanoic acid	ChEBI
beta-Oxocaprylic acid	ChEBI
beta-Oxooctanoic acid	ChEBI
3-Keto-N-caprylate	Generator
3-Ketooctanoate	Generator
b-Ketocaprylate	Generator
b-Ketocaprylic acid	Generator
beta-Ketocaprylate	Generator
Β-ketocaprylate	Generator
Β-ketocaprylic acid	Generator
b-Ketooctanoate	Generator
b-Ketooctanoic acid	Generator
beta-Ketooctanoate	Generator
Β-ketooctanoate	Generator
Β-ketooctanoic acid	Generator
b-Oxocaprylate	Generator
b-Oxocaprylic acid	Generator
beta-Oxocaprylate	Generator
Β-oxocaprylate	Generator
Β-oxocaprylic acid	Generator
b-Oxooctanoate	Generator
b-Oxooctanoic acid	Generator
beta-Oxooctanoate	Generator
Β-oxooctanoate	Generator
Β-oxooctanoic acid	Generator
3-Oxooctanoate	Generator
3-oxo-Octanoate	HMDB
3-oxo-Octanoic acid	HMDB

Chemical Formula

C₈H₁₄O₃

Average Molecular Mass

158.195 g/mol

Monoisotopic Mass

158.094 g/mol

CAS Registry Number

13283-91-5

IUPAC Name

3-oxooctanoic acid

Traditional Name

3-oxooctanoic acid

SMILES

CCCCCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)

InChI Key

FWNRRWJFOZIGQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Beta-keto acid
1,3-dicarbonyl compound
Beta-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-oxo monocarboxylic acid (CHEBI:44680 )
oxo fatty acid (CHEBI:44680 )
Oxo fatty acids (LMFA01060017 )

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	3.56 g/L	ALOGPS
logP	1.4	ALOGPS
logP	2.03	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.97 m³·mol⁻¹	ChemAxon
Polarizability	17.02 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-9b3ca2d13b28a5c5edc3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-010c-9300000000-7e5566ef916a9047e3fe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-1900000000-cf21d374433a2daae845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06xw-9500000000-b82cae96c50d2357b799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2f425485d3253a53a6e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-1900000000-8f3bd0cfff780a809513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-7900000000-9112cbb85161de5302b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-68d647898bcdda00130e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-a2caa0b8429fb156ed96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0btc-9700000000-335d0c46b9d801f56f5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-92713f9972c24d2ca36c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-9200000000-2ec333a17165f0916338	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-9000000000-942561cb773f0f1eb232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-56bed0f44b01b7711e9f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0010721

FooDB ID

FDB027870

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

OOA

Wikipedia Link

Not Available

Chemspider ID

114191

ChEBI ID

44680

PubChem Compound ID

128859

Kegg Compound ID

Not Available

YMDB ID

YMDB16204

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=2765701

3-Oxooctanoic acid (CHEM039932)

Structure for CHEM039932: 3-Oxooctanoic acid