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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:17 UTC
Update Date2021-10-13 06:54:11 UTC
HMDB IDHMDB0036140
Secondary Accession Numbers
  • HMDB36140
Metabolite Identification
Common Name5-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.
Structure
Data?1563862827
Synonyms
ValueSource
4-Hydroxy-4-methyldecanoic acid lactoneHMDB
4-Methyl-4-decanolideHMDB
g-MethyldecalactoneHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name5-hexyl-5-methyloxolan-2-one
Traditional Name5-hexyl-5-methyloxolan-2-one
CAS Registry Number7011-83-8
SMILES
CCCCCCC1(C)CCC(=O)O1
InChI Identifier
InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3
InChI KeyALWUKGXLBSQSMA-UHFFFAOYSA-N
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point135.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility138.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.832 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP10(3.73) g/LALOGPS
logP10(3.15) g/LChemAxon
logS10(-3.5) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.54231661259
DarkChem[M-H]-141.17131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone EI-B (Non-derivatized)splash10-0002-9100000000-6811a818d6994586cd8f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone EI-B (Non-derivatized)splash10-0002-9100000000-6811a818d6994586cd8f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-f9c0347009d8c515c34c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 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-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-000i-1900000000-cc69e3775d292a13dbb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-0609-6900000000-1800a09caf410d7cf9db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-05mo-9000000000-f3bed8235e54fd1d30062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-001i-0900000000-0911e76587f75bd605582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-001r-1900000000-44f0734e8afc1c48352d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0006-9400000000-b4609f071a73f4fcffe22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-001i-0900000000-bdf024d2f8d89dbc72d22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-001i-0900000000-94a4b1f0dc6bc363b4572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0560-5900000000-7ebbc668e4f2d6e4e2652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0006-9400000000-2a1ae63de37145af67532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-052f-9200000000-df394dc8f292e59c9bb82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-052f-9200000000-b3fa7dc4a14d5b4ed5122021-09-25Wishart 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 IDFDB015046
KNApSAcK IDNot Available
Chemspider ID251275
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound285097
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .