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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:28 UTC
Update Date2019-07-23 06:07:51 UTC
HMDB IDHMDB0031020
Secondary Accession Numbers
  • HMDB31020
Metabolite Identification
Common Name2-Dodecenal
Description2-Dodecenal, also known as eryngial or trans-2-dodecenal, 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, 2-dodecenal is considered to be a fatty aldehyde lipid molecule. A trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. 2-Dodecenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Dodecenal is a sweet, citrus, and fat tasting compound. Outside of the human body, 2-Dodecenal has been detected, but not quantified in, lemons. This could make 2-dodecenal a potential biomarker for the consumption of these foods.
Structure
Data?1563862071
Synonyms
ValueSource
(2E)-DodecenalChEBI
(e)-2-Dodecen-1-alChEBI
(e)-Dodec-2-en-1-alChEBI
EryngialChEBI
trans-2-DodecenalChEBI
trans-Dodec-2-enalChEBI
beta-Octyl acroleinHMDB
FEMA 2402HMDB
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name(2E)-dodec-2-enal
Traditional Name2-dodecenal
CAS Registry Number4826-62-4
SMILES
CCCCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
InChI KeySSNZFFBDIMUILS-ZHACJKMWSA-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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.45ALOGPS
logP4.32ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.85 m³·mol⁻¹ChemAxon
Polarizability24.03 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, Positivesplash10-015a-9200000000-c8704be9c204f2d754e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-4dc76ede28b141e9efc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-7900000000-de040f116ea09864be16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-61a280513bd69a3d7ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-04bd31aa402194db967aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-10d774b94ec0a40602baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-b50acd6312b72bb997f7Spectrum
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 IDFDB003013
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283361
PDB IDNot Available
ChEBI ID133741
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.. .