Canmetcon
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Identification
YMDB IDYMDB01669
Namedelta-Octalactone
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Descriptiondelta-Octalactone is a compound with an odor described as sweet, coconut, creamy, coumarin and Iactonic with a green, fatty nuance. [Mosciano, Gerard P&F 21, No. 3, 51, (1996)]
Structure
Thumb
Synonyms
  • 2H-Pyran-2-one, tetrahydro-6-propyl-
  • 5-Hydroxyoctanoic acid «
  • 5-Hydroxyoctanoic acid lactone
  • 5-octanolide
  • 6-Propyltetrahydro-2H-pyran-2-one
  • beta-Octalactone
  • tetrahydro-6-propyl-2H-pyran-2-one
  • Δ-octanolide
CAS number698-76-0
WeightAverage: 142.1956
Monoisotopic: 142.099379692
InChI KeyFYTRVXSHONWYNE-UHFFFAOYSA-N
InChIInChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
IUPAC Name6-propyloxan-2-one
Traditional IUPAC Name6-propyloxan-2-one
Chemical FormulaC8H14O2
SMILESCCCC1CCCC(=O)O1
Chemical Taxonomy
Description belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.38 g/LALOGPS
logP2.08ALOGPS
logP1.98ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.45 m³·mol⁻¹ChemAxon
Polarizability16.19 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
References
References:
  • Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). "Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions." J Agric Food Chem 55:6674-6684.17616208
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0038310
Pubchem Compound ID12777
Kegg IDNot Available
ChemSpider ID12252
FOODB IDFDB017642
Wikipedia IDNot Available
BioCyc IDNot Available