Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2019-11-27 17:39:31 UTC
Primary IDFDB020370
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethylfuran
Description2-Ethylfuran, also known as alpha-ethylfuran or 2-ethyloxole, 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-Ethylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethylfuran is a sweet, burnt, and earthy tasting compound. 2-Ethylfuran is found, on average, in the highest concentration in kohlrabis. 2-Ethylfuran has also been detected, but not quantified in, several different foods, such as nuts, roselles, sweet bay, sweet basils, and cereals and cereal products. This could make 2-ethylfuran a potential biomarker for the consumption of these foods.
CAS Number3208-16-0
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl furaneChEBI
2-EthyloxoleChEBI
alpha-EthylfuranChEBI
FEMA 3673ChEBI
a-EthylfuranGenerator
Α-ethylfuranGenerator
2-ETHYL furanHMDB
2-Ethyl-furanHMDB
alpha-Ethyl-furanHMDB
2-EthylfuranHMDB
2-ETHYL FURANbiospider
Alpha-ethylfuranbiospider
Furan, α-ethyl-biospider
Furan, 2-ethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility7.78 g/LALOGPS
logP2.5ALOGPS
logP1.84ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.25 m³·mol⁻¹ChemAxon
Polarizability10.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8O
IUPAC name2-ethylfuran
InChI IdentifierInChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
InChI KeyHLPIHRDZBHXTFJ-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=CO1
Average Molecular Weight96.1271
Monoisotopic Molecular Weight96.057514878
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
  • 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 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp 95° (91.5-92°)DFC
Experimental Water SolubilityNot Available
Experimental logP2.40HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8a-9000000000-0a498e756a2b6c66fee6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8a-9000000000-0a498e756a2b6c66fee6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9000000000-7730c5958d82c5300795View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-285556247aa4ca18a735View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-5762e9b9d36a488b9df2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ti-9000000000-cc81d01623b22852c02bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-d07a54d0433e728e257aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-12ac97ecc566134c4ab8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-88237e500904773d8584View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID17522
ChEMBL IDCHEMBL2269084
KEGG Compound IDNot Available
Pubchem Compound ID18554
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40587
CRC / DFC (Dictionary of Food Compounds) IDMRG00-S:MRG00-S
EAFUS ID1203
Dr. Duke ID2-ETHYL-FURAN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022621
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.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
malty
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).