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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:58 UTC
Update Date2022-03-07 02:52:45 UTC
HMDB IDHMDB0030941
Secondary Accession Numbers
  • HMDB30941
Metabolite Identification
Common NameUndecanal
DescriptionUndecanal, also known as undecyl aldehyde, 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, undecanal is considered to be a fatty aldehyde lipid molecule. Undecanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecanal is a sweet, aldehydic, and citrus tasting compound. Undecanal is found, on average, in the highest concentration within corianders. Undecanal has also been detected, but not quantified, in several different foods, such as lemons, sweet basils, rocket salad (ssp.), corns, and citrus. This could make undecanal a potential biomarker for the consumption of these foods. Found in many essential oils, e.g. Citrus subspecies and oval kumquat Fortunella marginata.
Structure
Data?1563862061
Synonyms
ValueSource
N-UndecanalChEBI
UndecanaldehydeChEBI
Undecyl aldehydeChEBI
UndecylaldehydeChEBI
Undecylic aldehydeChEBI
1-UndecanalHMDB
Aldehyde C-11HMDB
C11 AldehydeHMDB
FEMA 3092HMDB
HendecanalHMDB
HendecanaldehydeHMDB
N-Indecyl aldehydeHMDB
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Nameundecanal
Traditional Nameundecanal
CAS Registry Number112-44-7
SMILES
CCCCCCCCCCC=O
InChI Identifier
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
InChI KeyKMPQYAYAQWNLME-UHFFFAOYSA-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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-4 °CNot Available
Boiling Point109.00 to 115.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility14.27 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.480 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.98ALOGPS
logP3.88ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity53.15 m³·mol⁻¹ChemAxon
Polarizability22.77 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]+143.1731661259
DarkChem[M-H]-139.81231661259
DeepCCS[M+H]+149.22430932474
DeepCCS[M-H]-146.15130932474
DeepCCS[M-2H]-183.2230932474
DeepCCS[M+Na]+158.41930932474
AllCCS[M+H]+144.732859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+148.232859911
AllCCS[M+Na]+149.332859911
AllCCS[M-H]-147.332859911
AllCCS[M+Na-2H]-149.032859911
AllCCS[M+HCOO]-151.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
UndecanalCCCCCCCCCCC=O1579.9Standard polar33892256
UndecanalCCCCCCCCCCC=O1284.3Standard non polar33892256
UndecanalCCCCCCCCCCC=O1307.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Undecanal,1TMS,isomer #1CCCCCCCCCC=CO[Si](C)(C)C1518.9Semi standard non polar33892256
Undecanal,1TMS,isomer #1CCCCCCCCCC=CO[Si](C)(C)C1457.8Standard non polar33892256
Undecanal,1TBDMS,isomer #1CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1735.8Semi standard non polar33892256
Undecanal,1TBDMS,isomer #1CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1664.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Undecanal EI-B (Non-derivatized)splash10-052f-9000000000-2fcad3720d90d5be38ab2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecanal EI-B (Non-derivatized)splash10-052f-9000000000-0e1bd3711b82727e66892017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecanal EI-B (Non-derivatized)splash10-052f-9000000000-2fcad3720d90d5be38ab2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Undecanal EI-B (Non-derivatized)splash10-052f-9000000000-0e1bd3711b82727e66892018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ds-9300000000-c3569944af589d82620e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Undecanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-bf7a71c1bd03239ab7a82015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 10V, Positive-QTOFsplash10-00di-1900000000-67b8841e092bbd49e3912015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 20V, Positive-QTOFsplash10-0fkc-8900000000-048c31ce18fdfae436c82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 40V, Positive-QTOFsplash10-052f-9000000000-f2b47c943ccc266903082015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 10V, Negative-QTOFsplash10-014i-0900000000-aabb1d97bb6f95daa8212015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 20V, Negative-QTOFsplash10-014i-1900000000-f185c1a0cfe4a12e3a092015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 40V, Negative-QTOFsplash10-0006-9100000000-124d4d8149a47c2e115f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 10V, Negative-QTOFsplash10-014i-0900000000-7a5d95d357c6f78b7dc12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 20V, Negative-QTOFsplash10-014i-0900000000-0925f8e909be3802e81e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 40V, Negative-QTOFsplash10-05mo-9100000000-f375053b96a257e1a71e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 10V, Positive-QTOFsplash10-0a4i-9000000000-a61bb0f115a58f2d2f142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 20V, Positive-QTOFsplash10-0a4l-9000000000-19d6c4481d4c1eb2de632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Undecanal 40V, Positive-QTOFsplash10-0a4l-9000000000-a1bab10efed00523cacb2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04093
Phenol Explorer Compound IDNot Available
FooDB IDFDB002916
KNApSAcK IDC00032442
Chemspider ID7894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecanal
METLIN IDNot Available
PubChem Compound8186
PDB IDNot Available
ChEBI ID46202
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026811
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.. .