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Showing Compound (±)-5-Heptyldihydro-2(3H)-furanone (FDB020356)

Record Information
Version1.0
Creation date2010-04-08 22:14:58 UTC
Update date2015-07-21 06:44:57 UTC
Primary IDFDB020356
Secondary Accession Numbers
  • FDB008394
  • FDB017643
Chemical Information
FooDB Name(±)-5-Heptyldihydro-2(3H)-furanone
Descriptionxi-gamma-Undecalactone 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, XI-gamma-undecalactone is considered to be a fatty ester. Based on a literature review very few articles have been published on xi-gamma-Undecalactone.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
XI-g-undecalactoneGenerator
XI-γ-undecalactoneGenerator
g-UndecalactoneHMDB
Γ-undecalactoneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.74ALOGPS
logP3.31ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.26 m³·mol⁻¹ChemAxon
Polarizability22.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O2
IUPAC name5-heptyloxolan-2-one
InChI IdentifierInChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
InChI KeyPHXATPHONSXBIL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC1CCC(=O)O1
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
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

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointBp1.5 117-118°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 0.94DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-8f487d9f5c5908a045c8Spectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9100000000-f2e76be7239fd347d477Spectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-3cc053772b2ab360bfdbSpectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9100000000-7b954a533af11294131fSpectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-8f487d9f5c5908a045c8Spectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9100000000-f2e76be7239fd347d477Spectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-3cc053772b2ab360bfdbSpectrum
GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, GC-MS Spectrumsplash10-000i-9100000000-7b954a533af11294131fSpectrum
Predicted GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9100000000-48cdcf01b69117b0f4d7Spectrum
Predicted GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Heptyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d8d17a89abec55db8ef52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-da475ce8b7877fb380bb2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-563f352131be9c571dd62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-9ffe5a6958d3401a17b42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-2900000000-a4e3bfda9c525bc9a9502015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-d48762096062da4da3de2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-bdf024d2f8d89dbc72d22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-9cc19fe024868a9744a72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9500000000-8fe460d1b019014eb7552021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9200000000-ac96fc81cba95bd3f1a82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9200000000-5d274ee60d5ebe3a69862021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-e62348082b5df0b634502021-09-25View Spectrum
NMRNot Available
ChemSpider ID7428
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7714
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38311
CRC / DFC (Dictionary of Food Compounds) IDDHQ02-F:MPQ63-X
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