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 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxooctanoic acid exists in all eukaryotes, ranging from yeast to humans.
CAS Number13283-91-5
Structure
Thumb
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-Ketodecanoic acidChEBI
3-Oxocapric acidChEBI
beta-Ketocapric acidChEBI
beta-Ketodecanoic acidChEBI
beta-Oxodecanoic acidChEBI
3-KetodecanoateGenerator
3-OxocaprateGenerator
b-KetocaprateGenerator
b-Ketocapric acidGenerator
beta-KetocaprateGenerator
Β-ketocaprateGenerator
Β-ketocapric acidGenerator
b-KetodecanoateGenerator
b-Ketodecanoic acidGenerator
beta-KetodecanoateGenerator
Β-ketodecanoateGenerator
Β-ketodecanoic acidGenerator
b-OxodecanoateGenerator
b-Oxodecanoic acidGenerator
beta-OxodecanoateGenerator
Β-oxodecanoateGenerator
Β-oxodecanoic acidGenerator
3-OxodecanoateGenerator
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-9b3ca2d13b28a5c5edc3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9300000000-7e5566ef916a9047e3feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1900000000-cf21d374433a2daae845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06xw-9500000000-b82cae96c50d2357b799View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2f425485d3253a53a6e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1900000000-8f3bd0cfff780a809513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-7900000000-9112cbb85161de5302b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-68d647898bcdda00130eView in MoNA
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