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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:56 UTC
Update Date2021-09-14 14:57:34 UTC
HMDB IDHMDB0032463
Secondary Accession Numbers
  • HMDB32463
Metabolite Identification
Common Name5-Pentyl-3h-furan-2-one
Description5-Pentyl-3h-furan-2-one 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. Based on a literature review very few articles have been published on 5-Pentyl-3h-furan-2-one.
Structure
Data?1563862266
Synonyms
ValueSource
(5E)-3,4-Dimethyl-5-pentylidene-oxolan-2-oneHMDB
5-(1-Pentyl)-3H-furan-2-oneHMDB
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one
Traditional Name(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one
CAS Registry Number51352-68-2
SMILES
CCCC\C=C1\OC(=O)C(C)C1C
InChI Identifier
InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7-9H,4-6H2,1-3H3/b10-7+
InChI KeyGKHOOSNEXYJMQR-JXMROGBWSA-N
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
  • Enol ester
  • Lactone
  • 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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP10(4.08) g/LALOGPS
logP10(3) g/LChemAxon
logS10(-2.6) g/LALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.59 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.06731661259
DarkChem[M-H]-143.16231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Pentyl-3h-furan-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9400000000-0b9149b49c860e41af1a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Pentyl-3h-furan-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Pentyl-3h-furan-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Positive-QTOFsplash10-001i-2900000000-732c97ddb8f49e0216cc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Positive-QTOFsplash10-0a59-8900000000-780bd1233c33a52cb7082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Positive-QTOFsplash10-0pvl-9000000000-ca6de220699ee449c7b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Negative-QTOFsplash10-001i-1900000000-598870246b16f046f5392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Negative-QTOFsplash10-001r-1900000000-278682b21476a11e0baa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Negative-QTOFsplash10-06dr-9500000000-e4411207da00c0e226292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Negative-QTOFsplash10-001i-0900000000-a744a40af5086c0232432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Negative-QTOFsplash10-001i-2900000000-5d8d2d6a808f9f641a9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Negative-QTOFsplash10-00ri-8900000000-ed069f03b2ea50cc30592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Positive-QTOFsplash10-001i-4900000000-927709bfb90b3cdadcc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Positive-QTOFsplash10-004i-9800000000-b173066e4f8c0720e1252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Positive-QTOFsplash10-0a4l-9000000000-d91b9c8ce93f868e164a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010041
KNApSAcK IDC00035509
Chemspider ID8031356
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9855656
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .