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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:58 UTC
Update Date2023-02-21 17:26:00 UTC
HMDB IDHMDB0037725
Secondary Accession Numbers
  • HMDB37725
Metabolite Identification
Common NameHexyl 2-furoate
DescriptionHexyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Hexyl 2-furoate is a sweet, apple, and floral tasting compound. Based on a literature review very few articles have been published on Hexyl 2-furoate.
Structure
Data?1677000360
Synonyms
ValueSource
Hexyl 2-furoic acidGenerator
2-Furancarboxylic acid, hexyl esterHMDB
FEMA 2571HMDB
Hexyl 2-furancarboxylateHMDB
Hexyl furoateHMDB
Hexyl furan-2-carboxylic acidGenerator
Chemical FormulaC11H16O3
Average Molecular Weight196.2429
Monoisotopic Molecular Weight196.109944378
IUPAC Namehexyl furan-2-carboxylate
Traditional Namehexyl furan-2-carboxylate
CAS Registry Number39251-86-0
SMILES
CCCCCCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
InChI KeyKMLFVAGUWNPADU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility56.45 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.650 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP3.53ALOGPS
logP3.25ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability22.41 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]+146.31631661259
DarkChem[M-H]-141.831661259
DeepCCS[M+H]+154.11430932474
DeepCCS[M-H]-150.33430932474
DeepCCS[M-2H]-188.030932474
DeepCCS[M+Na]+163.36330932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+141.432859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-148.532859911
AllCCS[M+Na-2H]-149.332859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl 2-furoateCCCCCCOC(=O)C1=CC=CO11995.9Standard polar33892256
Hexyl 2-furoateCCCCCCOC(=O)C1=CC=CO11416.7Standard non polar33892256
Hexyl 2-furoateCCCCCCOC(=O)C1=CC=CO11465.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl 2-furoate EI-B (Non-derivatized)splash10-03dj-9500000000-d4f648bf12a127d406652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl 2-furoate EI-B (Non-derivatized)splash10-03dj-9500000000-d4f648bf12a127d406652018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-3ee90e0d2333df8f155b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2-furoate 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 - Hexyl 2-furoate 10V, Positive-QTOFsplash10-0002-3900000000-94d4c40a3f1fa4c475032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 20V, Positive-QTOFsplash10-000i-9300000000-b8589c688370cfe53ef12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 40V, Positive-QTOFsplash10-052f-9000000000-6a41b636776e190726ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 10V, Negative-QTOFsplash10-0002-1900000000-fa8eee9a10321f6e34412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 20V, Negative-QTOFsplash10-03di-4900000000-775f243640df2ec7617a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 40V, Negative-QTOFsplash10-014i-9100000000-c29cedc65eb1419b76df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 10V, Positive-QTOFsplash10-0002-9300000000-628fc1f7198abc7b3d862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 20V, Positive-QTOFsplash10-052b-9000000000-1810a63c4553a1b380222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 40V, Positive-QTOFsplash10-0gba-9000000000-56a8d4df7f77ea25c4022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 10V, Negative-QTOFsplash10-014j-9700000000-74a8515be56decab452a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 20V, Negative-QTOFsplash10-014i-9100000000-92024082413bdd1d20812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-furoate 40V, Negative-QTOFsplash10-014i-9000000000-948389c2604827d52d312021-09-22Wishart 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 IDFDB016855
KNApSAcK IDNot Available
Chemspider ID55834
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61984
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005671
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.. .