Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2018-05-29 01:45:28 UTC
Primary IDFDB020196
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Ethoxymethyl)furan
Description2-(Ethoxymethyl)furan 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-(Ethoxymethyl)furan is a sweet and spicy tasting compound. Based on a literature review a small amount of articles have been published on 2-(Ethoxymethyl)furan.
CAS Number6270-56-0
Structure
Thumb
Synonyms
SynonymSource
2-(Ethoxymethyl)-furanHMDB
2-Furfuryl ethyl etherHMDB
Ethyl furfuryl etherHMDB
Furfuryl ethyl etherMeSH, HMDB
2-(Ethoxymethyl)furandb_source
2-furfuryl Ethyl Etherbiospider
Furan, 2-(ethoxymethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility8.52 g/LALOGPS
logP1.48ALOGPS
logP1.27ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.76 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10O2
IUPAC name2-(ethoxymethyl)furan
InChI IdentifierInChI=1S/C7H10O2/c1-2-8-6-7-4-3-5-9-7/h3-5H,2,6H2,1H3
InChI KeyBHGBNDNKYPEAAT-UHFFFAOYSA-N
Isomeric SMILESCCOCC1=CC=CO1
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 7.99%; O 25.36%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 149 oCDFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Ethoxymethyl)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-fe84f3147812a043c912Spectrum
Predicted GC-MS2-(Ethoxymethyl)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-b41a3f1516fd465a7166Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-fbdf9d4dcfe06c27a94bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-24e4bb7b04a9e8bba976Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-becfad340ce5e85e9f9eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-8900000000-81c98afc112302893abeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-1c7b06cb8995d434bf36Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-864fbce6594521c4d9baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-4c822dd611792de3bc16Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-d0744d8d42dab4b6ba9fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9200000000-55d6a73c02d9eb309899Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-9000000000-314d5787a80486320da4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-b543fd7ba61b7a856742Spectrum
NMRNot Available
ChemSpider ID72666
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID80455
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40445
CRC / DFC (Dictionary of Food Compounds) IDHHX61-X:MLS33-W
EAFUS ID1205
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1435451
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  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