Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2018-05-28 19:27:35 UTC
Primary IDFDB015046
Secondary Accession Numbers
  • FDB014991
Chemical Information
FooDB Name(±)-5-Hexyldihydro-5-methyl-2(3H)-furanone
Description5-Hexyldihydro-5-methyl-2(3H)-furanone 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. Based on a literature review very few articles have been published on 5-Hexyldihydro-5-methyl-2(3H)-furanone.
CAS Number7011-83-8
Structure
Thumb
Synonyms
SynonymSource
4-Hydroxy-4-methyldecanoic acid lactoneHMDB
4-Methyl-4-decanolideHMDB
g-MethyldecalactoneHMDB
2(3H)-Furanone, 5-hexyldihydro-5-methyl-biospider
4-Hydroxy-4-methyldecanoic acid gamma-lactonebiospider
4-Methyldecanolidebiospider
5-hexyl-5-methyloxolan-2-onebiospider
5-Hexyldihydro-5-methyl-2(3H)-furanonebiospider
5-Hexyldihydro-5-methylfuran-2(3H)-onebiospider
Decanoic acid, 4-hydroxy-4-methyl-, gamma-lactonebiospider
Dihydrojasmone lactonebiospider
Gamma-methyl decalactonebiospider
Gamma-methyl-gamma-decanolactonebiospider
Gamma-methyldecalactonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.73ALOGPS
logP3.15ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.29 m³·mol⁻¹ChemAxon
Polarizability22.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O2
IUPAC name5-hexyl-5-methyloxolan-2-one
InChI IdentifierInChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3
InChI KeyALWUKGXLBSQSMA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC1(C)CCC(=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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.6 110-115°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 Indexn27D 1.4470DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-6811a818d6994586cd8fSpectrum
GC-MS5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-6811a818d6994586cd8fSpectrum
Predicted GC-MS5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9300000000-f9c0347009d8c515c34cSpectrum
Predicted GC-MS5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-cc69e3775d292a13dbb62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0609-6900000000-1800a09caf410d7cf9db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-f3bed8235e54fd1d30062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0911e76587f75bd605582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-1900000000-44f0734e8afc1c48352d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-b4609f071a73f4fcffe22016-08-03View 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-0900000000-94a4b1f0dc6bc363b4572021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-5900000000-7ebbc668e4f2d6e4e2652021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9400000000-2a1ae63de37145af67532021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9200000000-df394dc8f292e59c9bb82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-b3fa7dc4a14d5b4ed5122021-09-25View Spectrum
NMRNot Available
ChemSpider ID251275
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID285097
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36140
CRC / DFC (Dictionary of Food Compounds) IDJXS90-K:JXY68-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