trans,trans-2,4-decadienal (YMDB01455)

Identification
YMDB IDYMDB01455
Nametrans,trans-2,4-decadienal
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Descriptiontrans,trans-2,4-decadienal 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, trans,trans-2,4-decadienal is considered to be a fatty aldehyde lipid molecule. trans,trans-2,4-decadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. trans,trans-2,4-decadienal may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • (2E,4E)-2,4-Decadienal
  • (2E,4E)-Decadienal
  • (E,E)-2,4-decadecenal
  • (E,E)-2,4-decadien-1-al
  • (E,E)-2,4-Decadienal
  • (E,E)-2,4-Decanedienal
  • (E,E)-deca-2,4-dienal
  • (E)-2,(E)-4-decadienal
  • 2-trans-4-trans-Decadienal
  • 2,4-(E,E)-Decadienal
  • 2,4-Decadien-1-al
  • 2,4-Decadienal <
  • 2,4-trans,trans-Decadienal
  • Deca-2(E),4(E)-dienal
  • E)-2,4-decadienal
  • trans-2, trans-4-Decadienal
  • trans,trans-2,4-Decadien-1-al
  • (E)
  • (e)-24-Decacienal
CAS number25152-84-5
WeightAverage: 152.2334
Monoisotopic: 152.120115134
InChI KeyJZQKTMZYLHNFPL-BLHCBFLLSA-N
InChIInChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+
IUPAC Name(2E,4E)-deca-2,4-dienal
Traditional IUPAC Name(E,E)-2,4-decadienal
Chemical FormulaC10H16O
SMILESCCCCC\C=C\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
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP3.81ALOGPS
logP3.07ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.76 m³·mol⁻¹ChemAxon
Polarizability19.18 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, Positivesplash10-056v-9200000000-a78c81b14766c6330abeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-f83a011f91c71a80b934JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zg0-9600000000-a4540601efb8cd103ef3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-1faafdc9d775720641d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-628ab06d795fdadde021JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-a5c55eb8c770cd27619eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-3188737bd53ba9403c58JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-8c34053f82d6d9a8cd21JSpectraViewer | MoNA
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID16899
Kegg IDNot Available
ChemSpider ID23553458
FOODB IDNot Available
Wikipediatrans,trans-2,4-decadienal
BioCyc IDNot Available