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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:58 UTC
Update Date2019-01-11 19:41:27 UTC
HMDB IDHMDB0030941
Secondary Accession Numbers
  • HMDB30941
Metabolite Identification
Common NameUndecanal
DescriptionUndecanal is found in citrus. Undecanal is found in many essential oils, e.g. Citrus species and oval kumquat Fortunella marginata. Undecanal is a flavouring ingredien
Structure
Data?1547235687
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
DescriptionThis compound 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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-4 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.98ALOGPS
logP3.88ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-2fcad3720d90d5be38abView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-0e1bd3711b82727e6689View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-2fcad3720d90d5be38abView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-0e1bd3711b82727e6689View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ds-9300000000-c3569944af589d82620eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-67b8841e092bbd49e391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-8900000000-048c31ce18fdfae436c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f2b47c943ccc26690308View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-aabb1d97bb6f95daa821View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-f185c1a0cfe4a12e3a09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-124d4d8149a47c2e115fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-bf7a71c1bd03239ab7a8View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not Quantified Adult (>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
FoodDB IDFDB002916
KNApSAcK IDC00032442
Chemspider ID7894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecanal
METLIN IDNot Available
PubChem Compound8186
PDB IDUNA
ChEBI ID46202
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.. .