Record Information
Version1.0
Creation date2010-04-08 22:09:33 UTC
Update date2015-07-20 22:39:13 UTC
Primary IDFDB011267
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Di-alpha-furfuryl ether is a coffee and nutty tasting compound.
CAS Number4437-22-3
Structure
Thumb
Synonyms
SynonymSource
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
Difurfuryl ether (7CI)biospider
Furan, 2,2'-(oxybis(methylene))bis-biospider
Furan, 2,2'-(oxydimethylene)di-biospider
Furan, 2,2'-(oxydimethylene)di- (6CI,8CI)biospider
Furan, 2,2'-[oxybis(methylene)]bis-biospider
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
Chemical FormulaC10H10O3
IUPAC name2-[(furan-2-ylmethoxy)methyl]furan
InChI IdentifierInChI=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
Isomeric SMILESC(OCC1=CC=CO1)C1=CC=CO1
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
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

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 67.41%; H 5.66%; O 26.94%DFC
Melting PointNot Available
Boiling PointBp2 101-102°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.14DFC
Refractive Indexn20D 1.5088DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDi-alpha-furfuryl ether, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-7e0d0692ac5cc6a680eaSpectrum
GC-MSDi-alpha-furfuryl ether, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-7e0d0692ac5cc6a680eaSpectrum
Predicted GC-MSDi-alpha-furfuryl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-72d4a210e963435ea9f1Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-6bb8894e59dfbe94b4bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-7d7b14d0ab858734922fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-bc8657afc062a041c04cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-90430adc4867c8a38a12Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-413023c92241a2f3448eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9300000000-949b0d8fcc9c4a3af7a4Spectrum
NMRNot Available
ChemSpider ID231033
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID263034
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33248
CRC / DFC (Dictionary of Food Compounds) IDGLT82-B:GLT82-B
EAFUS ID905
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019051
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
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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