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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:02 UTC
Update Date2019-07-23 06:24:39 UTC
HMDB IDHMDB0037726
Secondary Accession Numbers
  • HMDB37726
Metabolite Identification
Common NameOctyl 2-furoate
DescriptionOctyl 2-furoate, also known as fema 3518, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Octyl 2-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Octyl 2-furoate is a creamy, earthy, and mushroom tasting compound. Outside of the human body,.
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

Biological location:

Source:

Role

Biological role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP4.75ALOGPS
logP4.14ChemAxon
logS-4ALOGPS
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-63288cf89553954a62dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1490000000-0bbe4190ab189b56dbc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4920000000-5da5f030fda509dc9f24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-3f3d0808cdcab2626aa1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0390000000-85593a35be8657fb4ad3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4930000000-33c8cc4fc5bbb293f568Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-ccabf573bb189f9c941aSpectrum
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 ID
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.. .