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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:18 UTC
Update Date2019-07-23 06:11:12 UTC
HMDB IDHMDB0032531
Secondary Accession Numbers
  • HMDB32531
Metabolite Identification
Common Name2-trans-6-cis-Dodecadienal
Description2-trans-6-cis-Dodecadienal, also known as 2,6-dodecadien-1-al, 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. 2-trans-6-cis-Dodecadienal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-trans-6-cis-Dodecadienal is a citrus, deep, and mandarin tasting compound. Outside of the human body,.
Structure
Data?1563862272
Synonyms
ValueSource
2,6-DODECADIEN-1-alHMDB
Chemical FormulaC12H20O
Average Molecular Weight180.2866
Monoisotopic Molecular Weight180.151415262
IUPAC Name(2E,6Z)-dodeca-2,6-dienal
Traditional Name(2E,6Z)-dodeca-2,6-dienal
CAS Registry Number21662-13-5
SMILES
CCCCC\C=C/CC\C=C\C=O
InChI Identifier
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+
InChI KeyVPEGROOEBNSCCL-JFEAUALZSA-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 Solubility0.0031 g/LALOGPS
logP4.83ALOGPS
logP3.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability22.58 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, Positivesplash10-0aor-9300000000-13a2dbbfb03bacb628b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-237d6478130a6611ad91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9800000000-7f0fc70c3c6ead68a4b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-1ffb0b6bba81b51da8c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-29197781cfe609994c8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-9389a3ec09def5f5e73fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-60a2a80cdc3571a78d71Spectrum
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 IDFDB010401
KNApSAcK IDNot Available
Chemspider ID4936098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430759
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.. .