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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:57:43 UTC
Update Date2019-07-23 06:12:55 UTC
HMDB IDHMDB0033248
Secondary Accession Numbers
  • HMDB33248
Metabolite Identification
Common NameDi-alpha-furfuryl ether
DescriptionDi-alpha-furfuryl ether, also known as 2,2'-difurfuryl ether or bis(2-furylmethyl) ether, 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. Di-alpha-furfuryl ether is a flavouring ingredient. Di-alpha-furfuryl ether is an extremely weak basic (essentially neutral) compound (based on its pKa). Di-alpha-furfuryl ether is a coffee and nutty tasting compound.
Structure
Data?1563862375
Synonyms
ValueSource
Di-a-furfuryl etherGenerator
Di-α-furfuryl etherGenerator
2,2'-(Oxybis(methylene))bis-furanHMDB
2,2'-(Oxybis(methylene))bisfuranHMDB
2,2'-(Oxydimethylene)di-furanHMDB
2,2'-(Oxydimethylene)difuranHMDB
2,2'-Difurfuryl etherHMDB
2,2'-[Oxybis(methylene)]bis-furanHMDB
2,2'-[Oxybis(methylene)]bisfuranHMDB
2-[(2-Furylmethoxy)methyl]furanHMDB
Bis(2-furylmethyl) etherHMDB
Difurfuryl etherHMDB
Difurfuryl ether (7ci)HMDB
FEMA 3337HMDB
Furan, 2,2'-(oxydimethylene)di- (6ci,8ci)HMDB
Furfuryl etherHMDB
Chemical FormulaC10H10O3
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name2-[(furan-2-ylmethoxy)methyl]furan
Traditional Name2-[(furan-2-ylmethoxy)methyl]furan
CAS Registry Number4437-22-3
SMILES
C(OCC1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C10H10O3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
InChI KeyYEQMNLGBLPBBNI-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

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 Solubility0.16 g/LALOGPS
logP2.05ALOGPS
logP1.69ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.51 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7e0d0692ac5cc6a680eaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7e0d0692ac5cc6a680eaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-72d4a210e963435ea9f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-6bb8894e59dfbe94b4bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-7d7b14d0ab858734922fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-bc8657afc062a041c04cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-90430adc4867c8a38a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-413023c92241a2f3448eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9300000000-949b0d8fcc9c4a3af7a4Spectrum
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 IDFDB011267
KNApSAcK IDNot Available
Chemspider ID231033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound263034
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.. .