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Showing Compound 3-Oxooctanoic acid (FDB027870)

Record Information
Version1.0
Creation date2011-09-21 01:31:13 UTC
Update date2015-07-21 06:59:16 UTC
Primary IDFDB027870
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Oxooctanoic acid
Description3-Oxooctanoic acid, also known as beta-oxocaprylic acid or 3-keto-N-caprylate, 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. 3-Oxooctanoic acid exists in all eukaryotes, ranging from yeast to plants to humans. 3-Oxooctanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-oxooctanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Oxooctanoic acid.
CAS Number13283-91-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Keto-N-caprylic acidChEBI
3-Ketooctanoic acidChEBI
beta-Ketocaprylic acidChEBI
beta-Ketooctanoic acidChEBI
beta-Oxocaprylic acidChEBI
beta-Oxooctanoic acidChEBI
3-Keto-N-caprylateGenerator
3-KetooctanoateGenerator
b-KetocaprylateGenerator
b-Ketocaprylic acidGenerator
beta-KetocaprylateGenerator
Β-ketocaprylateGenerator
Β-ketocaprylic acidGenerator
b-KetooctanoateGenerator
b-Ketooctanoic acidGenerator
beta-KetooctanoateGenerator
Β-ketooctanoateGenerator
Β-ketooctanoic acidGenerator
b-OxocaprylateGenerator
b-Oxocaprylic acidGenerator
beta-OxocaprylateGenerator
Β-oxocaprylateGenerator
Β-oxocaprylic acidGenerator
b-OxooctanoateGenerator
b-Oxooctanoic acidGenerator
beta-OxooctanoateGenerator
Β-oxooctanoateGenerator
Β-oxooctanoic acidGenerator
3-OxooctanoateGenerator
3-oxo-OctanoateHMDB
3-oxo-Octanoic acidHMDB
3-keto-N-CaprylateGenerator
3-keto-N-Caprylic acidChEBI
3-Oxo-Octanoatehmdb
3-Oxo-Octanoic acidhmdb
3-Oxooctanoic acidhmdb
β-ketocaprylateGenerator
β-ketocaprylic acidGenerator
β-ketooctanoateGenerator
β-ketooctanoic acidGenerator
β-oxocaprylateGenerator
β-oxocaprylic acidGenerator
β-oxooctanoateGenerator
β-oxooctanoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility3.56 g/LALOGPS
logP1.4ALOGPS
logP2.03ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.97 m³·mol⁻¹ChemAxon
Polarizability17.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O3
IUPAC name3-oxooctanoic acid
InChI IdentifierInChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
InChI KeyFWNRRWJFOZIGQZ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)CC(O)=O
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
Classification
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Oxooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9000000000-9b3ca2d13b28a5c5edc3Spectrum
Predicted GC-MS3-Oxooctanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-010c-9300000000-7e5566ef916a9047e3feSpectrum
Predicted GC-MS3-Oxooctanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1900000000-cf21d374433a2daae8452016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06xw-9500000000-b82cae96c50d2357b7992016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2f425485d3253a53a6e72016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1900000000-8f3bd0cfff780a8095132016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-7900000000-9112cbb85161de5302b12016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-68d647898bcdda00130e2016-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2900000000-a2caa0b8429fb156ed962021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0btc-9700000000-335d0c46b9d801f56f5a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-92713f9972c24d2ca36c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9200000000-2ec333a17165f09163382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-9000000000-942561cb773f0f1eb2322021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-56bed0f44b01b7711e9f2021-09-24View Spectrum
NMRNot Available
ChemSpider ID114191
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID128859
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10721
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDOOA
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Fatty Acid BiosynthesisSMP00456 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference