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Showing Compound 2-Methylfuran (FDB012718)

Record Information
Version1.0
Creation date2010-04-08 22:10:19 UTC
Update date2019-11-26 03:07:27 UTC
Primary IDFDB012718
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylfuran
Description2-Methylfuran, also known as alpha-methylfuran or 2-MF, 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-Methylfuran is an acetone, chocolate, and ethereal tasting compound. 2-Methylfuran is found, on average, in the highest concentration within milk (cow). 2-Methylfuran has also been detected, but not quantified in, several different foods, such as blackberries (Rubus), cauliflowers (Brassica oleracea var. botrytis), evergreen blackberries (Rubus laciniatus), and tamarinds (Tamarindus indica). This could make 2-methylfuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methylfuran.
CAS Number534-22-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl furanChEBI
2-Methyl-furanChEBI
2-MethylfuraneChEBI
2-MFChEBI
5-MethylfuranChEBI
alpha-MethylfuranChEBI
SilvanChEBI
SylvanChEBI
a-MethylfuranGenerator
Α-methylfuranGenerator
2-Methylfuran (acd/name 4.0)HMDB
alpha -MethylfuranHMDB
MethylfuranHMDB
Methylfuran (dot)HMDB
α-methylfuranbiospider
2-METHYL-FURANbiospider
2-Methylfuran [UN2301] [Flammable liquid]biospider
2-methylfuranebiospider
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)-2.8ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
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:

Biological location:

Source:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylfuran, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-abac5336c8c6be8ba777Spectrum
GC-MS2-Methylfuran, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-f49da105df0c68de31e5Spectrum
GC-MS2-Methylfuran, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-733dc14912326031365cSpectrum
GC-MS2-Methylfuran, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-abac5336c8c6be8ba777Spectrum
GC-MS2-Methylfuran, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-f49da105df0c68de31e5Spectrum
GC-MS2-Methylfuran, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-733dc14912326031365cSpectrum
Predicted GC-MS2-Methylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-8debf1d285b88c765446Spectrum
Predicted GC-MS2-Methylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-2130b4b81ed24ce436f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-6edc6558fb0eea1febce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-48a70d189cd6044ce1e32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-54da518246c208a3deb82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-10be356fd0c32fb0ef352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-9000000000-473a74bb9bb56b2a03252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f80-9000000000-c3c7cf968a8ec03d77c02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-a4f9af606b114e9ab84e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-9000000000-71a9e2ab4da4c4ca41b92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-c4287999ffb8547d575d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-9000000000-e8064dfa1e15d027138a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-ccca552ee402fec7b9a42021-09-24View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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).