Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2018-05-28 23:18:14 UTC
Primary IDFDB008344
Secondary Accession Numbers
  • FDB016744
  • FDB021845
Chemical Information
FooDB Name(±)-Dihydro-5-octyl-2(3H)-furanone
Descriptionxi-Dihydro-5-octyl-2(3H)-furanone, also known as g-dodecalactone, 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-dihydro-5-octyl-2(3H)-furanone is considered to be a fatty ester. Based on a literature review very few articles have been published on xi-Dihydro-5-octyl-2(3H)-furanone.
CAS Number57084-18-1
Structure
Thumb
Synonyms
SynonymSource
g-DodecalactoneHMDB
Γ-dodecalactoneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP4.38ALOGPS
logP3.76ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.86 m³·mol⁻¹ChemAxon
Polarizability24.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O2
IUPAC name5-octyloxolan-2-one
InChI IdentifierInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
InChI KeyWGPCZPLRVAWXPW-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC1CCC(=O)O1
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
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:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp11 170-171°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-octyl-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-a490bf6e0f9a2e81e23bSpectrum
GC-MS(±)-Dihydro-5-octyl-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-000i-9000000000-a490bf6e0f9a2e81e23bSpectrum
Predicted GC-MS(±)-Dihydro-5-octyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052k-9300000000-3ddd88b82fbfb964968dSpectrum
Predicted GC-MS(±)-Dihydro-5-octyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03e9-0900000000-3e3f211faf7df77e4fd8Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03ka-3900000000-866d2e766f25ce0139e0Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0532-8900000000-c6acb00eee2158e2b0b9Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0532-8900000000-4c3d856e46d0f3d23364Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-5ef863aff29529095727Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0532-8900000000-c6acb00eee2158e2b0b9Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-3e3f211faf7df77e4fd8Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03ka-3900000000-866d2e766f25ce0139e0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b80e0c21587047764241Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-6900000000-ceb73688984a25ad4a3eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-99819aa65436ef25e84cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a311c565b7c81229943bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-1900000000-372f957627fa56c4d61dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-6676502e703119655e8bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e1c4c7edfac216993e06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-338fa59272fbe34d58ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6v-9500000000-2ef33db2aaf3d8905024Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4m-9400000000-10a279a7bbfa3833ee26Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9300000000-3446dae0e25604545f44Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-a6d4514ee0f80e4c3feaSpectrum
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) IDDGR30-K:DGR33-N
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