Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:21:16 UTC
Update Date2023-02-21 17:27:12 UTC
HMDB IDHMDB0039816
Secondary Accession Numbers
  • HMDB39816
Metabolite Identification
Common Name2-Hexylfuran
Description2-Hexylfuran 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-Hexylfuran has been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and nuts. This could make 2-hexylfuran a potential biomarker for the consumption of these foods. 2-Hexylfuran 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-Hexylfuran.
Structure
Data?1677000432
Synonyms
ValueSource
2-Hexyl furanChEBI
2-Hexyl-furanChEBI
2-N-HexylfuranChEBI
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2-hexylfuran
Traditional Name2-hexylfuran
CAS Registry Number3777-70-6
SMILES
CCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
InChI KeyXBLCAKKYMZVLPU-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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point191.00 to 192.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility13.87 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.338 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP4.61ALOGPS
logP3.61ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability19.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.81931661259
DarkChem[M-H]-131.89931661259
DeepCCS[M+H]+143.33630932474
DeepCCS[M-H]-140.86330932474
DeepCCS[M-2H]-177.57930932474
DeepCCS[M+Na]+152.57130932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexylfuranCCCCCCC1=CC=CO11326.3Standard polar33892256
2-HexylfuranCCCCCCC1=CC=CO11096.9Standard non polar33892256
2-HexylfuranCCCCCCC1=CC=CO11087.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexylfuran EI-B (Non-derivatized)splash10-001i-9200000000-7b32573e41eb57b2e0562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexylfuran EI-B (Non-derivatized)splash10-001i-9200000000-7b32573e41eb57b2e0562018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0563-9200000000-eccc41465b5872c2b6e22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylfuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylfuran 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-Hexylfuran 10V, Positive-QTOFsplash10-0udi-1900000000-be3cf672d7f2b3e679c52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 20V, Positive-QTOFsplash10-0uk9-9700000000-4ead0c16d700a03eb92c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 40V, Positive-QTOFsplash10-0006-9000000000-f0da40ed318daa87000b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 10V, Negative-QTOFsplash10-0udi-0900000000-554be19a7f5ffe1fb7322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 20V, Negative-QTOFsplash10-0udi-2900000000-dc504031a6228b725b842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 40V, Negative-QTOFsplash10-0gka-9400000000-80d42af5470e1bb5c21d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 20V, Negative-QTOFsplash10-0udi-3900000000-d76026592b1fb9237a592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 40V, Negative-QTOFsplash10-0159-9000000000-8d1cec9fe56d1eb245202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 10V, Positive-QTOFsplash10-052f-9200000000-8a05ab9b6ab7fc6ad26f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 20V, Positive-QTOFsplash10-0a5c-9000000000-1df007146ea15da1ec972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylfuran 40V, Positive-QTOFsplash10-0536-9000000000-85bce092ae7b1c17f9e82021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB019467
KNApSAcK IDNot Available
Chemspider ID69820
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77408
PDB IDNot Available
ChEBI ID171966
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1446761
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.. .