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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:32 UTC
Update Date2021-10-13 06:22:34 UTC
HMDB IDHMDB0032215
Secondary Accession Numbers
  • HMDB32215
Metabolite Identification
Common Name2-Decylfuran
Description2-Decylfuran, also known as fema 4090, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Decylfuran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2-Decylfuran.
Structure
Data?1563862233
Synonyms
ValueSource
2-Decyl-furanChEBI
2-N-DecylfuranChEBI
FEMA 4090ChEBI
Chemical FormulaC14H24O
Average Molecular Weight208.3398
Monoisotopic Molecular Weight208.18271539
IUPAC Name2-decylfuran
Traditional Name2-decylfuran
CAS Registry Number83469-85-6
SMILES
CCCCCCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14/h10,12-13H,2-9,11H2,1H3
InChI KeyPIBKIYYQPWSUDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point29.00 to 32.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point264.00 to 266.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.16 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.620 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP10(6.19) g/LALOGPS
logP10(5.39) g/LChemAxon
logS10(-4.5) g/LALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity65.05 m³·mol⁻¹ChemAxon
Polarizability27.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.47931661259
DarkChem[M-H]-149.97431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9300000000-e197c72d46110371bc702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decylfuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decylfuran 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 - 2-Decylfuran 10V, Negative-QTOFsplash10-0a4i-0090000000-3844dafbf49b89b4f4f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Negative-QTOFsplash10-0a4i-2190000000-000393979f348b1599ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Negative-QTOFsplash10-0fb9-9400000000-627d2e7922cdac794ff22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 10V, Negative-QTOFsplash10-0a4i-0090000000-1152d7b3ea8c84313b692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Negative-QTOFsplash10-0a4i-1190000000-fa39a6f07a01e1b577542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Negative-QTOFsplash10-0159-9100000000-c503ddd44586089d8ab62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 10V, Positive-QTOFsplash10-0a4i-0190000000-9ecc4a7acb0ec85727a12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Positive-QTOFsplash10-0a6r-9840000000-8c78e66bd86a329c303e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Positive-QTOFsplash10-052f-9100000000-c4b2503a36854f5fd04a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 10V, Positive-QTOFsplash10-0aor-9010000000-98a2af40ba6c6e41ea3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 20V, Positive-QTOFsplash10-0aou-9000000000-fc64b97a7695e7af1f282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decylfuran 40V, Positive-QTOFsplash10-052f-9000000000-914abac4855960e526112021-09-22Wishart 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 IDFDB009273
KNApSAcK IDNot Available
Chemspider ID21105875
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12762300
PDB IDNot Available
ChEBI ID168892
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .