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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:10 UTC
Update Date2019-01-11 19:41:52 UTC
HMDB IDHMDB0031128
Secondary Accession Numbers
  • HMDB31128
Metabolite Identification
Common Name10-Undecenal
Description10-Undecenal is found in herbs and spices. 10-Undecenal is found in coriander leaf (Coriandrum sativum). Perfumery and flavouring ingredien
Structure
Data?1547235712
Synonyms
ValueSource
1-Undecen-10-alHMDB
10-HendecenalHMDB
10-Undecen-1-alHMDB
10-Undecenyl aldehydeHMDB
10-UndecylenealdehydeHMDB
10-Undecylenic aldehydeHMDB
Aldehyde C-11, undecylenicHMDB
C-11 Aldehyde, undecylenicHMDB
FEMA 3095HMDB
N-Undecylenic aldehydeHMDB
N-UNDECYLENIC aldehyde (10-1)HMDB
Undec-10-en-1-alHMDB
Undec-10-en-alHMDB
Undec-10-enalHMDB
UndecylenaldehydeHMDB
Undecylene aldehydeHMDB
Undecylenic aldehydeHMDB
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Nameundec-10-enal
Traditional Name10-undecenal
CAS Registry Number112-45-8
SMILES
C=CCCCCCCCCC=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
InChI KeyOFHHDSQXFXLTKC-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 ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassAldehydes
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP4.44ALOGPS
logP3.57ChemAxon
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
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability21.83 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)splash10-05ox-9000000000-b6e70773800029ee6739View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05mo-9000000000-b85716e58a562f12a6f5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05ox-9000000000-b6e70773800029ee6739View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05mo-9000000000-b85716e58a562f12a6f5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00m4-9200000000-ab0984dac7876a76dd46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-2a99899f28f5481014cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-7900000000-0653524a87edf4aabf27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-fe48c1ce79eabe313f9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-129c5d05ce6e6fe72adeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-fb5fc1f608068b00aed6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-057b92ad526d1caf7291View in MoNA
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
FoodDB IDFDB003139
KNApSAcK IDNot Available
Chemspider ID7895
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8187
PDB IDNot Available
ChEBI IDNot Available
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.. .