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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:20 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037813
Secondary Accession Numbers
  • HMDB37813
Metabolite Identification
Common Name3-Heptyldihydro-5-methyl-2(3H)-furanone
Description3-Heptyldihydro-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. 3-Heptyldihydro-5-methyl-2(3H)-furanone is a creamy, green, and lactonic tasting compound. Based on a literature review very few articles have been published on 3-Heptyldihydro-5-methyl-2(3H)-furanone.
Structure
Data?1563863092
Synonyms
ValueSource
3-heptyldihydro-5-Methylfuran-2(3H)-oneHMDB
alpha-Heptyl-gamma-valerolactoneHMDB
FEMA 3350HMDB
2-Heptyl-4-methyl-g-butyrolactoneGenerator
2-Heptyl-4-methyl-γ-butyrolactoneGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name3-heptyl-5-methyloxolan-2-one
Traditional Name3-heptyl-5-methyloxolan-2-one
CAS Registry Number40923-64-6
SMILES
CCCCCCCC1CC(C)OC1=O
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3
InChI KeyZFKUTGNRVJOCIO-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point170.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility48 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.496 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.14ALOGPS
logP3.78ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.91 m³·mol⁻¹ChemAxon
Polarizability24.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.91331661259
DarkChem[M-H]-147.08231661259
DeepCCS[M+H]+147.11430932474
DeepCCS[M-H]-143.08730932474
DeepCCS[M-2H]-180.0230932474
DeepCCS[M+Na]+155.92130932474
AllCCS[M+H]+150.532859911
AllCCS[M+H-H2O]+146.632859911
AllCCS[M+NH4]+154.132859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-154.932859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-157.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Heptyldihydro-5-methyl-2(3H)-furanoneCCCCCCCC1CC(C)OC1=O2221.7Standard polar33892256
3-Heptyldihydro-5-methyl-2(3H)-furanoneCCCCCCCC1CC(C)OC1=O1554.0Standard non polar33892256
3-Heptyldihydro-5-methyl-2(3H)-furanoneCCCCCCCC1CC(C)OC1=O1600.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-9300000000-c04a673e83fd13854a1b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Heptyldihydro-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 - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0002-1900000000-7a0439f36cf7bb0d6ecf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-0002-6900000000-b38e09c449f755bfaf112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-052f-9100000000-bb83e2c6247d3cc92f872016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-0900000000-a46565c2ff1858f22cf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-0f6t-1900000000-aa695236b49a575ef8182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0umu-8900000000-cc14b7d2d103bc9e8aa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0a4m-9400000000-dd1f0e9492869330747b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-052f-9400000000-a31b55f1acec58cd6a402021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-052f-9100000000-221176ae812829418ec72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-0900000000-e1c4c7edfac216993e062021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-0002-2900000000-7306d4749114ada23ab72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0092-5900000000-5e0e66d35f39f1161e762021-09-25Wishart 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 IDFDB016958
KNApSAcK IDNot Available
Chemspider ID55840
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025981
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.. .