Record Information
Version1.0
Creation date2010-04-08 22:10:19 UTC
Update date2018-01-23 19:24:53 UTC
Primary IDFDB012718
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylfuran
DescriptionMaillard product 2-Methylfuran is a flammable, water-soluble liquid with a chocolate odor, found naturally in Myrtle and Dutch Lavender used as a FEMA GRAS flavoring substance, with the potential for use in alternative fuels. 2-Methylfuran is found in tamarind.
CAS Number534-22-5
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-furanHMDB
2-Methylfuran (acd/name 4.0)HMDB
2-MethylfuraneHMDB
5-MethylfuranHMDB
alpha -MethylfuranHMDB
alpha-MethylfuranHMDB
MethylfuranHMDB
Methylfuran (dot)HMDB
SilvanHMDB
SylvanHMDB
α-methylfuranbiospider
2-Methyl furanbiospider
2-METHYL-FURANbiospider
2-Methylfuran [UN2301] [Flammable liquid]biospider
2-methylfuranebiospider
a-Methylfurandb_source
Alpha-methylfuranbiospider
Furan, 2-methyl-biospider
Furan, methyl-biospider
Methyl furanbiospider
Predicted Properties
PropertyValueSource
Water Solubility12.6 g/LALOGPS
logP1.75ALOGPS
logP1.31ChemAxon
logS-0.81ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.72 m³·mol⁻¹ChemAxon
Polarizability8.85 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H6O
IUPAC name2-methylfuran
InChI IdentifierInChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
InChI KeyVQKFNUFAXTZWDK-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CO1
Average Molecular Weight82.1005
Monoisotopic Molecular Weight82.041864814
Classification
DescriptionThis compound belongs to the class of organic compounds known as heteroaromatic compounds. These 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting Point-87.5 oC
Boiling PointBp 63-63.5°DFC
Experimental Water Solubility3 mg/mL at 20 oCEPA
Experimental logP1.85HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.83DFC
Refractive Indexn20D 1.4332DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f89-9000000000-abac5336c8c6be8ba777View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f89-9000000000-f49da105df0c68de31e5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f89-9000000000-733dc14912326031365cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f89-9000000000-abac5336c8c6be8ba777View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f89-9000000000-f49da105df0c68de31e5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f89-9000000000-733dc14912326031365cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-8debf1d285b88c765446View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-2130b4b81ed24ce436f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-6edc6558fb0eea1febceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-48a70d189cd6044ce1e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-54da518246c208a3deb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-10be356fd0c32fb0ef35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-9000000000-473a74bb9bb56b2a0325View in MoNA
ChemSpider ID10340
ChEMBL IDCHEMBL1445555
KEGG Compound IDNot Available
Pubchem Compound ID10797
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13749
CRC / DFC (Dictionary of Food Compounds) IDHKB64-P:HKB64-P
EAFUS ID2325
Dr. Duke IDMETHYL-FURAN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023171
SuperScent IDNot Available
Wikipedia ID2-Methylfuran
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
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetone
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  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).