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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:46:59 UTC
Update Date2021-10-13 08:25:41 UTC
HMDB IDHMDB0040247
Secondary Accession Numbers
  • HMDB40247
Metabolite Identification
Common Name2-Undecenal
Description2-Undecenal, also known as (2E)-2-undecenal or trans-2-undecenal, 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-undecenal is considered to be a fatty aldehyde. 2-Undecenal is a citrus, fat, and fresh tasting compound. 2-Undecenal has been detected, but not quantified in, several different foods, such as milk and milk products, blackberries (Rubus), citrus, herbs and spices, and tortilla chip. This could make 2-undecenal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Undecenal.
Structure
Data?1563863512
Synonyms
ValueSource
(2E)-2-UndecenalChEBI
(e)-Undec-2-enalChEBI
trans-2-UndecenalChEBI
trans-Undec-2-enalChEBI
FEMA 3423HMDB
trans-2-Undecen-1-alHMDB
(2E)-UndecenalMeSH, HMDB
UndecenalMeSH, HMDB
2-UndecenalChEBI
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Name(2E)-undec-2-enal
Traditional Name(2E)-undec-2-enal
CAS Registry Number2463-77-6
SMILES
CCCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+
InChI KeyPANBRUWVURLWGY-MDZDMXLPSA-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

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility22.27 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.338 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP10(4.93) g/LALOGPS
logP10(3.87) g/LChemAxon
logS10(-4.5) g/LALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.25131661259
DarkChem[M-H]-141.79331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-9100000000-970607378108baab7f232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecenal 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-Undecenal 10V, Positive-QTOFsplash10-014i-1900000000-b59f109211b79cddff252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Positive-QTOFsplash10-0gb9-8900000000-bbebfc578a6f4e891c9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Positive-QTOFsplash10-052f-9000000000-3fee8ad1d7c63f31b6a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Negative-QTOFsplash10-014i-0900000000-77db7133378beff9a1d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Negative-QTOFsplash10-014i-1900000000-377fe7b792ca076e8f4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Negative-QTOFsplash10-0006-9500000000-79a7ccc675bbf2262bd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Negative-QTOFsplash10-014i-0900000000-4a2e8ef51c3998b9532e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Negative-QTOFsplash10-014i-0900000000-b4cbfc8a4fcafa8f04a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Negative-QTOFsplash10-014i-9200000000-aec62b68057a4d4d25062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 10V, Positive-QTOFsplash10-0api-9000000000-494e6ec24a2e382579212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 20V, Positive-QTOFsplash10-0api-9000000000-80e57499a720ad8c13a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecenal 40V, Positive-QTOFsplash10-0a4l-9000000000-15eff23bca322f9229492021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Asthma
details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Transient wheezing
details
Associated Disorders and Diseases
Disease References
Asthma
  1. Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019963
KNApSAcK IDC00029332
Chemspider ID4446477
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283356
PDB IDNot Available
ChEBI ID132843
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036141
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.. .