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Showing Compound (±)-Dihydro-5-pentyl-2(3H)-furanone (FDB008138)

Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2018-05-28 23:16:59 UTC
Primary IDFDB008138
Secondary Accession Numbers
  • FDB008395
Chemical Information
FooDB Name(±)-Dihydro-5-pentyl-2(3H)-furanone
DescriptionDihydro-5-pentyl-2(3H)-furanone, also known as g-nonanolide, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Thus, dihydro-5-pentyl-2(3H)-furanone is considered to be a fatty ester. Based on a literature review very few articles have been published on Dihydro-5-pentyl-2(3H)-furanone.
CAS Number57084-16-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
g-NonanolideHMDB
Γ-nonanolideHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.58 g/LALOGPS
logP2.41ALOGPS
logP2.42ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.05 m³·mol⁻¹ChemAxon
Polarizability18.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16O2
IUPAC name5-pentyloxolan-2-one
InChI IdentifierInChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
InChI KeyOALYTRUKMRCXNH-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1CCC(=O)O1
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
Classification
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • 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

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.19%; H 10.32%; O 20.48%DFC
Melting PointNot Available
Boiling PointBp1.5 93-94°DFC
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-MS(±)-Dihydro-5-pentyl-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-b49a9ba5068e6a6f37e2Spectrum
GC-MS(±)-Dihydro-5-pentyl-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-b49a9ba5068e6a6f37e2Spectrum
Predicted GC-MS(±)-Dihydro-5-pentyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9100000000-af0a79e6fed6da9b90e5Spectrum
Predicted GC-MS(±)-Dihydro-5-pentyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-744435374457def1ad432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9400000000-138d9d1b3adff2cc8bc22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2aef2660fd27b623a33a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8a84aa8e2a9449a5fa562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-2900000000-f3ab54e2cccc6f3c6d412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-582e8883da5af41a1b0e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0596-9200000000-f9386d8ee820b5a6d62d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9100000000-db15bac3d76d44b010872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fb82163f045c302c5a5a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-376389ca50b091133eac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-046e7beacadfb7f2d9db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-4575218cc7d74da5620e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDHQ03-G:DCM25-L
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