2-ETHYLFURAN (CHEM005601)

Record Information
Version1.0
Creation Date2016-05-19 02:04:19 UTC
Update Date2026-08-23 15:23:57 UTC
Accession NumberCHEM005601
Identification
Common Name2-ETHYLFURAN
ClassSmall Molecule
Description
A member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ethyl furaneChEBI
2-EthyloxoleChEBI
alpha-EthylfuranChEBI
FEMA 3673ChEBI
a-EthylfuranGenerator
Α-ethylfuranGenerator
2-ETHYL furanHMDB
2-Ethyl-furanHMDB
alpha-Ethyl-furanHMDB
2-EthylfuranHMDB
Chemical FormulaC6H8O
Average Molecular Mass96.127 g/mol
Monoisotopic Mass96.058 g/mol
CAS Registry Number3208-16-0
IUPAC Name2-ethylfuran
Traditional Name2-ethylfuran
SMILESCCC1=CC=CO1
InChI IdentifierInChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
InChI KeyHLPIHRDZBHXTFJ-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040587
FooDB IDFDB020370
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID17522
ChEBI ID141565
PubChem Compound ID18554
Kegg Compound IDNot Available
YMDB IDYMDB01437
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18804607
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23775565
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24116177
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26082278
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26505765
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=28490114
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=29374187
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=29412906
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.