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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:38 UTC
Update Date2019-07-23 06:30:03 UTC
HMDB IDHMDB0039590
Secondary Accession Numbers
  • HMDB39590
Metabolite Identification
Common Name(2E,4E)-2,4-Dodecadienal
Description(2E,4E)-2,4-Dodecadienal, also known as (2E,4E)-dodeca-2,4-dienal or fema 3670, 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 (2E,4E)-2,4-Dodecadienal is an extremely weak basic (essentially neutral) compound (based on its pKa) (2E,4E)-2,4-Dodecadienal is a citrus, fatty, and grapefruit tasting compound. Outside of the human body, (2E,4E)-2,4-Dodecadienal has been detected, but not quantified in, several different foods, such as fats and oils, herbs and spices, milk and milk products, potato, and pulses. This could make (2E,4E)-2,4-dodecadienal a potential biomarker for the consumption of these foods.
Structure
Data?1563863403
Synonyms
ValueSource
(2E,4E)-Dodeca-2,4-dienalHMDB
(e,e)-2,4-Dodecadien-1-alHMDB
(e,e)-2,4-DodecadienalHMDB
(trans,trans)-2,4-DodecadienalHMDB
2,4-Dodecadien-1-alHMDB
2,4-DodecadienalHMDB
FEMA 3670HMDB
trans,trans-2,4-DodecadienalHMDB
Chemical FormulaC12H20O
Average Molecular Weight180.2866
Monoisotopic Molecular Weight180.151415262
IUPAC Name(2E,4E)-dodeca-2,4-dienal
Traditional Name(2E,4E)-dodeca-2,4-dienal
CAS Registry Number21662-16-8
SMILES
CCCCCCC\C=C\C=C\C=O
InChI Identifier
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+
InChI KeyQKTZBZWNADPFOL-BNFZFUHLSA-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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 Solubility0.0027 g/LALOGPS
logP5.04ALOGPS
logP3.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability23.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9200000000-5cab6bbf345cfc3af9b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-eac9ab158e5b5b46ad23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-7900000000-3bd3e91a4dd95b03850bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ec4fd35996806ced9ffaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e3bd8f8d544fc4377244Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-1725b0340f68dcddf66bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-bf8344f9e199001a5f21Spectrum
MSMass Spectrum (Electron Ionization)splash10-001l-9000000000-d3d959b551e7589d9c94Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB019215
KNApSAcK IDNot Available
Chemspider ID4519024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367530
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .