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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2019-07-23 06:09:16 UTC
HMDB IDHMDB0031686
Secondary Accession Numbers
  • HMDB31686
Metabolite Identification
Common Name(E,E)-2,4-Octadienal
Description(E,E)-2,4-Octadienal, also known as (e,e)-octa-2,4-dienal or fema 3721, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (e,e)-2,4-octadienal is considered to be a fatty aldehyde lipid molecule (E,E)-2,4-Octadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E,E)-2,4-Octadienal is a cucumber, fatty, and green tasting compound. Outside of the human body, (E,E)-2,4-Octadienal has been detected, but not quantified in, several different foods, such as tea, evergreen blackberries, cereals and cereal products, fruits, and milk and milk products. This could make (e,e)-2,4-octadienal a potential biomarker for the consumption of these foods.
Structure
Data?1563862156
Synonyms
ValueSource
(2E,4E)-2,4-OctadienalHMDB
(2E,4E)-Octa-2,4-dienalHMDB
(e)-2,(e)-4-OctadienalHMDB
(e,e)-2,4-Octadien-1-alHMDB
(e,e)-Octa-2,4-dienalHMDB
FEMA 3721HMDB
trans,trans-2,4-OctadienalHMDB
trans,trans-Octa-2,4-dienalHMDB
2E,4E-OctadienalHMDB
2,4-OctadienalHMDB
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(2E,4E)-octa-2,4-dienal
Traditional Name(2E,4E)-octa-2,4-dienal
CAS Registry Number30361-28-5
SMILES
CCC\C=C\C=C\C=O
InChI Identifier
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+
InChI KeyDVVATNQISMINCX-YTXTXJHMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.68ALOGPS
logP2.18ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.56 m³·mol⁻¹ChemAxon
Polarizability15.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00or-9100000000-f9d97ce10d993c583e8f2017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-00or-9100000000-f9d97ce10d993c583e8f2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3900000000-f4bd07ff6c57940f65cb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9600000000-7d0e062e9bff4cf095032016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-da824a46166c44bca6842016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fa09514bae3b6ddc19d02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-c26ca1a3a6d36d25b3772016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-0d72c36f17ab573546692016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-195958cfa94359d704352021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pvl-9500000000-c1515a6330b65e92fb7f2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-d337da4964a5645b94dd2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00pi-9000000000-9c272253a30d7f8456282021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r0-9000000000-2c9e8c9987e130f1b4a82021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdr-9000000000-56ce9b69cafe302c91362021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008349
KNApSAcK IDNot Available
Chemspider ID4446450
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283329
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .