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Identification
YMDB IDYMDB01799
NameUndecalactone
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionUndecalactone belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Undecalactone is an extremely weak basic (essentially neutral) compound (based on its pKa). Undecalactone may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
  • 1, 4-Undecanolide
  • 1,4-Undecanolide
  • 2(3H)-Furanone, 5-heptyldihydro-
  • 4-Hydroxyundecanoic acid lactone
  • 4-Hydroxyundecanoic acid, «
  • 4-Undecanolide
  • 5-Heptyldihydro-2(3H)-furanone
  • Aldehyde C-14
  • Aldehyde C-14 peach
  • gamma-Undecalactone
  • Peach aldehyde
  • Peach lactone
  • Persicol
  • undecan-4-olide
  • Undecanoic «
  • Undecanoic acid, 4-hydroxy-, «
  • Undecanolide-1,4
CAS number104-67-6
WeightAverage: 186.2912
Monoisotopic: 186.161979948
InChI KeyFOUOFTJAYOGXOY-UHFFFAOYSA-N
InChIInChI=1S/C11H22O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10-12H,2-9H2,1H3
IUPAC Name5-heptyloxolan-2-ol
Traditional IUPAC Name5-heptyloxolan-2-ol
Chemical FormulaC11H22O2
SMILESCCCCCCCC1CCC(O)O1
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Hemiacetal
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.27ALOGPS
logP3.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.64 m³·mol⁻¹ChemAxon
Polarizability23.44 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0a6u-9300000000-8a4f8d4cb28536b87bacJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-9acef120a7789475a6a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-4900000000-db3be3f87b209f49973fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-263161d2455ae94f154bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c09207b637ff3aff3ae8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-20de38037e0c151c5096JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-f555df160b110b695d3dJSpectraViewer
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID10511401
Kegg IDC08571
ChemSpider ID8925384
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available