Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2019-11-26 03:07:05 UTC
Primary IDFDB012560
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number13679-46-4
Structure
Thumb
Synonyms
SynonymSource
2-(Methoxymethyl)-furanHMDB
2-(Methoxymethyl)furan, 9ciHMDB
2-Furfuryl methyl etherHMDB
FEMA 3159HMDB
Furfuryl methyl etherHMDB
Methyl furfuryl etherHMDB
2-(Methoxymethyl)furan, 9CIdb_source
Furan, 2-(methoxymethyl)-biospider
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
Chemical FormulaC6H8O2
IUPAC name2-(methoxymethyl)furan
InChI IdentifierInChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3
InChI KeyGANSPRKOWQQXPE-UHFFFAOYSA-N
Isomeric SMILESCOCC1=CC=CO1
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.27%; H 7.19%; O 28.54%DFC
Melting PointNot Available
Boiling PointBp 134-135°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.02DFC
Refractive Indexn20D 1.4570DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Methoxymethyl)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9100000000-a4e3b4ef378d4d144adcSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-75d9ce1e6a2af6a961acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-da21835515af802149b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-44a57450dacc3823bed5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-de8b7b39beb140653f1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-be21239a502e3576d1ceSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ugj-9000000000-f7359c12c3c391f7f182Spectrum
NMRNot Available
ChemSpider ID55566
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61661
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34247
CRC / DFC (Dictionary of Food Compounds) IDHHX61-X:HHX65-B
EAFUS ID1425
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024351
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference