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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:19 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0030999
Secondary Accession Numbers
  • HMDB30999
Metabolite Identification
Common Name2-Decenal
Description2-Decenal, also known as (e)-2-decenal or t-2-dca, 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-decenal is considered to be a fatty aldehyde. 2-Decenal is an aldehydic, fatty, and floral tasting compound. 2-Decenal has been detected, but not quantified in, several different foods, such as herbs and spices, nuts, mung beans (Vigna radiata), breakfast cereal, and carrots (Daucus carota ssp. sativus). This could make 2-decenal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Decenal.
Structure
Data?1563862068
Synonyms
ValueSource
(2E)-DecenalChEBI
(e)-2-DecenalChEBI
t-2-DCAChEBI
trans-2-DecenalChEBI
trans-Dec-2-enalChEBI
Dec-2-enalHMDB
FEMA 2366HMDB
DecenalMeSH
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(2E)-dec-2-enal
Traditional Name2-decenal
CAS Registry Number3913-71-1
SMILES
CCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+
InChI KeyMMFCJPPRCYDLLZ-CMDGGOBGSA-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

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-8.92 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point78.00 to 80.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility67.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.828 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP4.32ALOGPS
logP3.43ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.65 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.23131661259
DarkChem[M-H]-136.91731661259
DeepCCS[M+H]+144.04330932474
DeepCCS[M-H]-140.95730932474
DeepCCS[M-2H]-178.32330932474
DeepCCS[M+Na]+153.31530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DecenalCCCCCCC\C=C\C=O1613.7Standard polar33892256
2-DecenalCCCCCCC\C=C\C=O1231.6Standard non polar33892256
2-DecenalCCCCCCC\C=C\C=O1255.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Decenal EI-B (Non-derivatized)splash10-054o-9000000000-9813bb4d7d8bd9566af92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Decenal EI-B (Non-derivatized)splash10-054o-9000000000-9813bb4d7d8bd9566af92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ru-9100000000-4be45a3be8feea63a34e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decenal 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-Decenal 10V, Positive-QTOFsplash10-0a4i-1900000000-b39855af9650cd9e0fe92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 20V, Positive-QTOFsplash10-0a4r-9800000000-2cba50c73b55e354b6842016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 40V, Positive-QTOFsplash10-052f-9000000000-4273ca5d05cf1107fc5c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 10V, Negative-QTOFsplash10-0udi-0900000000-bee6984a7ca56808b4a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 20V, Negative-QTOFsplash10-0udi-1900000000-e1c0c9421f04e7558c792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 40V, Negative-QTOFsplash10-0006-9400000000-9dde7590d57e1ad399e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 10V, Negative-QTOFsplash10-0udi-0900000000-c62eabf2a7d6a476bcf22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 20V, Negative-QTOFsplash10-00di-0900000000-8946cde583bf019b9a382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 40V, Negative-QTOFsplash10-014i-9100000000-8daa175cab5d54616e862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 10V, Positive-QTOFsplash10-067i-9000000000-1f0ea4794703331e59a62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 20V, Positive-QTOFsplash10-0aor-9000000000-807ba16a0d8fbaed3f582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decenal 40V, Positive-QTOFsplash10-052f-9000000000-a348c3d7f11e746094aa2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB002987
KNApSAcK IDC00029330
Chemspider ID4446466
KEGG Compound IDNot Available
BioCyc IDCPD-13003
BiGG IDNot Available
Wikipedia Link2-Decenal
METLIN IDNot Available
PubChem Compound5283345
PDB IDNot Available
ChEBI ID133455
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007761
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.. .