Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:38 UTC
Update Date2023-02-21 17:27:01 UTC
HMDB IDHMDB0039590
Secondary Accession Numbers
  • HMDB39590
Metabolite Identification
Common Name(2E,4E)-2,4-Dodecadienal
Description(2E,4E)-2,4-Dodecadienal 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 a citrus, fatty, and grapefruit tasting compound (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, potatos (Solanum tuberosum), and pulses. This could make (2E,4E)-2,4-dodecadienal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2E,4E)-2,4-Dodecadienal.
Structure
Data?1677000421
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point130.00 °C. @ 6.00 mm HgThe Good Scents Company Information System
Water Solubility11.33 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.438 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.61331661259
DarkChem[M-H]-146.53431661259
DeepCCS[M+H]+151.05230932474
DeepCCS[M-H]-147.24630932474
DeepCCS[M-2H]-185.14830932474
DeepCCS[M+Na]+160.44430932474
AllCCS[M+H]+146.032859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-150.132859911
AllCCS[M+Na-2H]-151.632859911
AllCCS[M+HCOO]-153.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2E,4E)-2,4-DodecadienalCCCCCCC\C=C\C=C\C=O1998.9Standard polar33892256
(2E,4E)-2,4-DodecadienalCCCCCCC\C=C\C=C\C=O1467.4Standard non polar33892256
(2E,4E)-2,4-DodecadienalCCCCCCC\C=C\C=C\C=O1521.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4E)-2,4-Dodecadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9200000000-5cab6bbf345cfc3af9b02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E,4E)-2,4-Dodecadienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001l-9000000000-d3d959b551e7589d9c942015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Positive-QTOFsplash10-001i-1900000000-eac9ab158e5b5b46ad232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Positive-QTOFsplash10-01q9-7900000000-3bd3e91a4dd95b03850b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Positive-QTOFsplash10-052f-9000000000-ec4fd35996806ced9ffa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Negative-QTOFsplash10-004i-0900000000-e3bd8f8d544fc43772442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Negative-QTOFsplash10-004i-1900000000-1725b0340f68dcddf66b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Negative-QTOFsplash10-0006-9600000000-bf8344f9e199001a5f212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Negative-QTOFsplash10-004i-0900000000-3429e61ee2923ea1133d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Negative-QTOFsplash10-004i-1900000000-757b575ff214f61191902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Negative-QTOFsplash10-014l-9300000000-33e9365c0a6dc64f48ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 10V, Positive-QTOFsplash10-017m-9100000000-7c78384904b202c3c7312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 20V, Positive-QTOFsplash10-066u-9000000000-9c3ba8cfa29c7deb84312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,4E)-2,4-Dodecadienal 40V, Positive-QTOFsplash10-017l-9000000000-0ff0cdb363086bb1ea632021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
Good Scents IDrw1021321
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.. .