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Record Information
Version3.6
Creation Date2012-05-18 14:35:49 UTC
Update Date2016-02-11 01:27:19 UTC
HMDB IDHMDB13749
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylfuran
Description2-Methylfuran is a flammable, water-soluble liquid with a chocolate odor, found naturally in Myrtle and Dutch Lavender used as a FEMA GRAS (Generally Recognized As Safe) flavoring substance, with the potential for use in alternative fuels.
Structure
Thumb
Synonyms
ValueSource
2-Methyl-furanHMDB
2-Methylfuran (acd/name 4.0)HMDB
2-MethylfuraneHMDB
5-MethylfuranHMDB
alpha -MethylfuranHMDB
alpha-MethylfuranHMDB
MethylfuranHMDB
Methylfuran (dot)HMDB
SilvanHMDB
SylvanHMDB
Chemical FormulaC5H6O
Average Molecular Weight82.1005
Monoisotopic Molecular Weight82.041864814
IUPAC Name2-methylfuran
Traditional Namesilvan
CAS Registry Number534-22-5
SMILES
CC1=CC=CO1
InChI Identifier
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
InChI KeyInChIKey=VQKFNUFAXTZWDK-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-87.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3 mg/mL at 20 °CNot Available
LogP1.85Not Available
Predicted Properties
PropertyValueSource
Water Solubility12.6 mg/mLALOGPS
logP1.75ALOGPS
logP1.31ChemAxon
logS-0.81ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.72 m3·mol-1ChemAxon
Polarizability8.85 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Feces
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableNewborn (0-30 days old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB012718
KNApSAcK IDNot Available
Chemspider ID10340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylfuran
NuGOwiki LinkHMDB13749
Metagene LinkHMDB13749
METLIN IDNot Available
PubChem Compound10797
PDB IDNot Available
ChEBI ID969439
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available