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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:02 UTC
Update Date2021-10-13 07:07:02 UTC
HMDB IDHMDB0037726
Secondary Accession Numbers
  • HMDB37726
Metabolite Identification
Common NameOctyl 2-furoate
DescriptionOctyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Octyl 2-furoate is a creamy, earthy, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on Octyl 2-furoate.
Structure
Data?1563863079
Synonyms
ValueSource
Octyl 2-furoic acidGenerator
2-Furancarboxylic acid, octyl esterHMDB
FEMA 3518HMDB
Octyl 2-furancarboxylateHMDB
Octyl furan-2-carboxylic acidGenerator
Chemical FormulaC13H20O3
Average Molecular Weight224.2961
Monoisotopic Molecular Weight224.141244506
IUPAC Nameoctyl furan-2-carboxylate
Traditional Nameoctyl furan-2-carboxylate
CAS Registry Number39251-88-2
SMILES
CCCCCCCCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3
InChI KeyWVTHGLPXSATJHZ-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point126.00 to 127.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility5.84 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.669 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP10(4.75) g/LALOGPS
logP10(4.14) g/LChemAxon
logS10(-4) g/LALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.75 m³·mol⁻¹ChemAxon
Polarizability26.64 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]+154.83431661259
DarkChem[M-H]-152.03531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-63288cf89553954a62df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-furoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 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 - Octyl 2-furoate 10V, Positive-QTOFsplash10-004i-1490000000-0bbe4190ab189b56dbc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Positive-QTOFsplash10-03di-4920000000-5da5f030fda509dc9f242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Positive-QTOFsplash10-052f-9100000000-3f3d0808cdcab2626aa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 10V, Negative-QTOFsplash10-00di-0390000000-85593a35be8657fb4ad32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Negative-QTOFsplash10-03di-4930000000-33c8cc4fc5bbb293f5682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Negative-QTOFsplash10-014i-9200000000-ccabf573bb189f9c941a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 10V, Negative-QTOFsplash10-00xr-5090000000-7e405855c4cabf8421492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Negative-QTOFsplash10-014i-9100000000-d4ec044174fcaf985b482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Negative-QTOFsplash10-014i-9000000000-5c7da212297ab55e15732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 10V, Positive-QTOFsplash10-056s-9250000000-71fe491992016076249e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Positive-QTOFsplash10-0002-9000000000-8938c0b34130b8667a502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Positive-QTOFsplash10-0002-9000000000-b148a1fca902e1e98ff92021-09-24Wishart 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 IDFDB016856
KNApSAcK IDNot Available
Chemspider ID56626
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62901
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036651
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.. .