Record Information
Version1.0
Creation date2010-04-08 22:05:36 UTC
Update date2019-11-26 02:58:14 UTC
Primary IDFDB002967
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name9-Oxooctadecanoic acid
Description9-Oxooctadecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 9-Oxooctadecanoic acid.
CAS Number4114-74-3
Structure
Thumb
Synonyms
SynonymSource
9-OxooctadecanoateGenerator
9-keto Stearic acidHMDB
9-Ketostearic acidHMDB
9-oxo-Octadecanoic acidHMDB
9-Oxostearic acidHMDB
9-Keto stearateGenerator
9-keto Stearic Acidbiospider
Octadecanoic acid, 9-oxo-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP5.88ALOGPS
logP5.97ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.55ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86.93 m³·mol⁻¹ChemAxon
Polarizability38.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H34O3
IUPAC name9-oxooctadecanoic acid
InChI IdentifierInChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChI KeyKNYQSFOUGYMRDE-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCC(=O)CCCCCCCC(O)=O
Average Molecular Weight298.4608
Monoisotopic Molecular Weight298.250794954
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • 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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.44%; H 11.48%; O 16.08%DFC
Melting PointMp 83°DFC
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-MS9-Oxooctadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-7930000000-42e43581c3445d627aa9Spectrum
Predicted GC-MS9-Oxooctadecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05y0-9740000000-d5695e45974f1419da22Spectrum
Predicted GC-MS9-Oxooctadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-8f3d6874e07e3431770bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-7970000000-239d1dcdf59eaa5c827eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9310000000-35cc8ec5bef676595cf4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-c9adebebc995e2a398f7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ftb-1690000000-d415c77fc22d6269caf5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-8900000000-26ad03a7b6c8234d02b9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01qa-0190000000-6a075fceb9c810786803Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu1-9780000000-f5c26e24c5b58d9f7e75Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-be8f88f6a50883962ce6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-992ec76e7753d0226c1cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0190000000-be632b80e2a333a3d23aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-7950000000-0e290deab09e883277d8Spectrum
NMRNot Available
ChemSpider ID2340980
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3083831
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30979
CRC / DFC (Dictionary of Food Compounds) IDCPP22-Z:CPP22-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference