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Identification
YMDB IDYMDB01794
Nametrans-2-Nonenal
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description(E)-2-Nonenal, also known as (2E)-nonenal or 2-trans-nonenal, 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, (e)-2-nonenal is considered to be a fatty aldehyde lipid molecule (E)-2-Nonenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E)-2-Nonenal may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
  • (2E)-2-Nonenal
  • (E)-2-nonen-1-al
  • (E)-2-Nonenal
  • (E)-Non-2-enal
  • 2(E)-Nonenal
  • 2E-Nonen-1-al
  • Non-2-(E)-enal
  • t-2-nonenal
  • trans-2-Nonen-1-al
  • trans-Non-2-enal
  • (2E)-Nonenal
  • 2-trans-Nonenal
  • trans-2-Nonenal
  • 2-Nonenal
  • 2-Nonenal, (cis)-isomer
  • 2-Nonenal, (trans)-isomer
  • cis-2-Nonenal
CAS number18829-56-6
WeightAverage: 140.2227
Monoisotopic: 140.120115134
InChI KeyBSAIUMLZVGUGKX-BQYQJAHWSA-N
InChIInChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
IUPAC Name(2E)-non-2-enal
Traditional IUPAC Name2-nonenal
Chemical FormulaC9H16O
SMILESCCCCCC\C=C\C=O
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
Physical Properties
StateSolid
Charge0
Melting point< 25 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
logP2.98ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability17.94 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0693-9100000000-fe986a33ebee50d94c74JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-d743ce7dbe98059caa97JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9600000000-fac276d62d90751c0504JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-74804619dd37ef95e2dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-bac8cbc4ed9a3b5f5c63JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-31e9e8394ef8b17eeb1aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-b2d9978875d508fa9f65JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0536-9000000000-8af5ec0d4de41ada6deaJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID142592
HMDB IDNot Available
Pubchem Compound ID17166
Kegg IDNot Available
ChemSpider ID24607171
FOODB IDFDB003312
Wikipedia IDNot Available
BioCyc IDNot Available