Showing Compound Card for Undecanal (CDB006157)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferences Show 2 proteinsXML
Record Information
Version1.0
Created at2020-03-18 23:21:59 UTC
Updated at2020-12-07 19:06:56 UTC
CannabisDB IDCDB006157
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameUndecanal
DescriptionUndecanal, also known as undecyl aldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are aldehydes 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, citrus-tasting compound. It is a colourless, oily liquid frequently used in perfumes. It is produced commercially by hydroformylation of decene. Undecanal is found in a number of food products including corianders and carrots, celery stalks, wild celeries, evergreen blackberries, corns, and sweet basils. This could make undecanal a potential biomarker for the consumption of these foods. Undecanal is also found in many essential oils including citrus orange essential oil and grapefruit essential oil.. Undecanal is also a male sex pheromone used by the greater wax moth, Galleria mellonella (PMID: 24692052 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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 Weight170.29
Monoisotopic Molecular Weight170.1671
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

Route of exposure:

Source:

Biological location:

Role

Indirect biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-4 °CNot Available
Boiling Point120 - 122 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-bf7a71c1bd03239ab7a82015-03-01View Spectrum
GC-MSUndecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-2fcad3720d90d5be38abSpectrum
GC-MSUndecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0e1bd3711b82727e6689Spectrum
GC-MSUndecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-2fcad3720d90d5be38abSpectrum
GC-MSUndecanal, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-0e1bd3711b82727e6689Spectrum
Predicted GC-MSUndecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ds-9300000000-c3569944af589d82620eSpectrum
Predicted GC-MSUndecanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-67b8841e092bbd49e3912015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-8900000000-048c31ce18fdfae436c82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f2b47c943ccc266903082015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-aabb1d97bb6f95daa8212015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-f185c1a0cfe4a12e3a092015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-124d4d8149a47c2e115f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-7a5d95d357c6f78b7dc12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-0925f8e909be3802e81e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9100000000-f375053b96a257e1a71e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-a61bb0f115a58f2d2f142021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-19d6c4481d4c1eb2de632021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a1bab10efed00523cacb2021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0030941
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 IDNot Available
ChEBI ID46202
References
General References
  1. Svensson GP, Gunduz EA, Sjoberg N, Hedenstrom E, Lassance JM, Wang HL, Lofstedt C, Anderbrant O: Identification, synthesis, and behavioral activity of 5,11-dimethylpentacosane, a novel sex pheromone component of the greater wax moth, Galleria mellonella (L.). J Chem Ecol. 2014 Apr;40(4):387-95. doi: 10.1007/s10886-014-0410-8. Epub 2014 Apr 2. [PubMed:24692052 ]