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Showing Compound 9-Octadecenal (FDB002948)

Record Information
Version1.0
Creation date2010-04-08 22:05:35 UTC
Update date2025-11-18 22:45:57 UTC
Primary IDFDB002948
Secondary Accession Numbers
  • FDB002949
Chemical Information
FooDB Name9-Octadecenal
Description9-Octadecenal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, 9-octadecenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on 9-Octadecenal.
CAS Number5090-41-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Octadecenyl aldehydeHMDB
OlealdehydeHMDB
Predicted Properties
PropertyValueSource
Water Solubility2.7e-05 g/LALOGPS
logP7.44ALOGPS
logP6.63ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity86.48 m³·mol⁻¹ChemAxon
Polarizability36.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H34O
IUPAC name(9E)-octadec-9-enal
InChI IdentifierInChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+
InChI KeyZENZJGDPWWLORF-MDZDMXLPSA-N
Isomeric SMILESCCCCCCCC\C=C\CCCCCCCC=O
Average Molecular Weight266.462
Monoisotopic Molecular Weight266.26096571
Classification
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.14%; H 12.86%; O 6.00%DFC
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-MS9-Octadecenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udr-8920000000-75006e302f1637ccf8dbSpectrum
Predicted GC-MS9-Octadecenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-fd370b24a756a65280b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ba-8890000000-c3a019fd21e8fc3c81c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9720000000-f882d7f954ed44ca45ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-c9e20a11be057d32b2ff2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-ae5686f6d9ccecf55b6e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-f120625cdf598b3fbb252016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5490000000-e08ed6c5acfaf0dca8a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067j-9300000000-9827f31454823a254c702021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-35632a8585aaea664aac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-e2c41c1577170b9e0b382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-d90f36326ae845ea12c82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9630000000-342ce8848d0179eb48c52021-09-22View Spectrum
NMRNot Available
ChemSpider ID4446502
ChEMBL IDCHEMBL190707
KEGG Compound IDNot Available
Pubchem Compound ID5283381
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0030965
CRC / DFC (Dictionary of Food Compounds) IDCPM28-Q:CPM28-Q
EAFUS ID2736
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1582131
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
Flavours
FlavorCitations
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference