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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:28 UTC
Update Date2023-02-21 17:19:51 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. 2-Dodecenal is a sweet, citrus, and fat tasting compound. 2-Dodecenal has been detected, but not quantified in, lemons (Citrus limon). This could make 2-dodecenal a potential biomarker for the consumption of these foods. 2-Dodecenal is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Dodecenal.
Structure
Data?1676999991
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point73.00 to 74.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility7.26 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.4531661259
DarkChem[M-H]-145.92331661259
DeepCCS[M+H]+152.08730932474
DeepCCS[M-H]-148.46630932474
DeepCCS[M-2H]-186.22830932474
DeepCCS[M+Na]+161.47230932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.932859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-151.432859911
AllCCS[M+Na-2H]-152.932859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DodecenalCCCCCCCCC\C=C\C=O1823.1Standard polar33892256
2-DodecenalCCCCCCCCC\C=C\C=O1438.5Standard non polar33892256
2-DodecenalCCCCCCCCC\C=C\C=O1464.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Dodecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-015a-9200000000-c8704be9c204f2d754e12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Dodecenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Positive-QTOFsplash10-001i-0900000000-4dc76ede28b141e9efc72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Positive-QTOFsplash10-00lr-7900000000-de040f116ea09864be162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Positive-QTOFsplash10-052f-9000000000-61a280513bd69a3d7ddb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Negative-QTOFsplash10-001i-0900000000-04bd31aa402194db967a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Negative-QTOFsplash10-001i-0900000000-10d774b94ec0a40602ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Negative-QTOFsplash10-0006-9500000000-b50acd6312b72bb997f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Negative-QTOFsplash10-001i-0900000000-2d87f53c30e614a486542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Negative-QTOFsplash10-001i-0900000000-de94a530c192b4f2d4ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Negative-QTOFsplash10-014i-9300000000-ec15b7dae8b5391862f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 10V, Positive-QTOFsplash10-05o1-9000000000-478508827b016c13ac6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 20V, Positive-QTOFsplash10-0api-9000000000-ee30b735c1a4330977f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Dodecenal 40V, Positive-QTOFsplash10-052f-9000000000-2732fa1aae6864aa468d2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003013
KNApSAcK IDC00055616
Chemspider ID4446482
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 IDNot Available
Good Scents IDrw1005071
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.. .