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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:00 UTC
Update Date2019-07-23 06:15:34 UTC
HMDB IDHMDB0034247
Secondary Accession Numbers
  • HMDB34247
Metabolite Identification
Common Name2-(Methoxymethyl)furan
Description2-(Methoxymethyl)furan, also known as 2-furfuryl methyl ether or fema 3159, 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-(Methoxymethyl)furan is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(Methoxymethyl)furan is a coffee and roasted tasting compound. Outside of the human body, 2-(Methoxymethyl)furan has been detected, but not quantified in, coffee and coffee products and nuts. This could make 2-(methoxymethyl)furan a potential biomarker for the consumption of these foods.
Structure
Data?1563862534
Synonyms
ValueSource
2-(Methoxymethyl)-furanHMDB
2-(Methoxymethyl)furan, 9ciHMDB
2-Furfuryl methyl etherHMDB
FEMA 3159HMDB
Furfuryl methyl etherHMDB
Methyl furfuryl etherHMDB
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name2-(methoxymethyl)furan
Traditional Namefuran, 2-(methoxymethyl)-
CAS Registry Number13679-46-4
SMILES
COCC1=CC=CO1
InChI Identifier
InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3
InChI KeyGANSPRKOWQQXPE-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
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

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 Solubility15.1 g/LALOGPS
logP0.94ALOGPS
logP0.91ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability11.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-a4e3b4ef378d4d144adcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-75d9ce1e6a2af6a961acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-da21835515af802149b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-44a57450dacc3823bed5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-de8b7b39beb140653f1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-be21239a502e3576d1ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ugj-9000000000-f7359c12c3c391f7f182Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012560
KNApSAcK IDNot Available
Chemspider ID55566
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61661
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.. .