Record Information
Version1.0
Creation date2010-04-08 22:13:13 UTC
Update date2019-11-26 03:14:59 UTC
Primary IDFDB017642
Secondary Accession Numbers
  • FDB016871
Chemical Information
FooDB Namexi-Tetrahydro-6-propyl-2H-pyran-2-one
Descriptionxi-Tetrahydro-6-propyl-2H-pyran-2-one, also known as δ-octanolide, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, XI-tetrahydro-6-propyl-2H-pyran-2-one is considered to be a fatty ester. xi-Tetrahydro-6-propyl-2H-pyran-2-one has been detected, but not quantified in, fats and oils and fruits. This could make XI-tetrahydro-6-propyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-Tetrahydro-6-propyl-2H-pyran-2-one.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Δ-octanolideHMDB
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O2
IUPAC name6-propyloxan-2-one
InChI IdentifierInChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
InChI KeyFYTRVXSHONWYNE-UHFFFAOYSA-N
Isomeric SMILESCCCC1CCCC(=O)O1
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.57%; H 9.92%; O 22.50%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS5-Propyl-delta-valerolactone, non-derivatized, GC-MS Spectrumsplash10-006y-9000000000-b4b0181c1887ad4c1088Spectrum
GC-MS5-Propyl-delta-valerolactone, non-derivatized, GC-MS Spectrumsplash10-006y-9000000000-b4b0181c1887ad4c1088Spectrum
Predicted GC-MS5-Propyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9200000000-338c51d3ab026f347da9Spectrum
Predicted GC-MS5-Propyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-c18552529d5d1f5ac1c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-a1327e58c4a44b5c0206Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-5c143a850f3c41d2cae4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-6900000000-6e8d481db81742496412Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9600000000-bd3c42d7e39b9220eb5aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-09a44e348a50c221c6d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9000000000-8ce4b2e1bf06f7ccfaecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-39e05a8e8d11a7e71dabSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-dd1f2a47d90e1e3e9f68Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-79021d3c77ca4f42cfb6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-d513db69b0387d81599fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-b14086cca0fe28938c9eSpectrum
NMRNot Available
ChemSpider ID12252
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12777
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38310
CRC / DFC (Dictionary of Food Compounds) IDKTR25-Y:KYO80-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference