Record Information
Version1.0
Creation date2010-04-08 22:12:37 UTC
Update date2019-11-26 03:13:43 UTC
Primary IDFDB016748
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-Tetrahydro-3-pentyl-2H-pyran-2-one
Descriptionxi-Tetrahydro-3-pentyl-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. xi-Tetrahydro-3-pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make XI-tetrahydro-3-pentyl-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-3-pentyl-2H-pyran-2-one.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.08ALOGPS
logP2.92ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.89 m³·mol⁻¹ChemAxon
Polarizability20.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name3-pentyloxan-2-one
InChI IdentifierInChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3
InChI KeyGYSLAGLXKCQGLV-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1CCCOC1=O
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSxi-Tetrahydro-3-pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9400000000-61c158119d0e363e9c98Spectrum
Predicted GC-MSxi-Tetrahydro-3-pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSxi-Tetrahydro-3-pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-395cb07d950fe990a9782016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-8900000000-ac5d6d592f5770d2aa2f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-987bdda92c1ec7e8656b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-86862c2b150532e3a85e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-45641afd55891964c6b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-36b6d5f66e6f665facc92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-1abbd193ba343361b6972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-6900000000-d3ebb1e5c82640ba89242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9400000000-fc0a25fd17a5eef0326f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9100000000-8e0eebffee4e9cb540ab2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-6cd0c07d9e1acfe6b9042021-09-24View Spectrum
NMRNot Available
ChemSpider ID109613
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID122977
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37632
CRC / DFC (Dictionary of Food Compounds) IDKTR95-T:KSY41-C
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
No data available in table
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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