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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-05-18 14:35:48 UTC
Update Date2019-07-23 05:59:20 UTC
HMDB IDHMDB0013742
Secondary Accession Numbers
  • HMDB0034245
  • HMDB13742
  • HMDB34245
Metabolite Identification
Common Name2-Furanmethanol
Description2-Furanmethanol is found in arabica coffee. 2-Furanmethanol is isolated from coffee aroma, tea, wheat bread, crispbread, soybean, cocoa, rice, potato chips, and other sources. 2-Furanmethanol is a flavouring ingredient.
Structure
Data?1563861560
Synonyms
ValueSource
(2-Furyl)methanolChEBI
2-FurancarbinolChEBI
2-Furane-methanolChEBI
2-FuranmethanolChEBI
2-FuranylmethanolChEBI
2-Furfuryl alcoholChEBI
2-FurylcarbinolChEBI
2-FurylmethanolChEBI
2-HydroxymethylfuranChEBI
2-HydroxymethylfuraneChEBI
5-HydroxymethylfuranChEBI
alpha-FurylcarbinolChEBI
Furan-2-yl-methanolChEBI
Furfural alcoholChEBI
FurfuranolChEBI
FurylcarbinolChEBI
a-FurylcarbinolGenerator
α-furylcarbinolGenerator
(2-Furyl)-methanolHMDB
(2-FURYL)-methanol (furfurylalcohol)HMDB
2-(Hydroxymethyl)furanHMDB
2-Furane-methanol (furfurol)HMDB
2-FuranemethanolHMDB
2-Furanmethanol (furfuryl alcohol)HMDB
2-Furanmethanol, homopolymerHMDB
2-FurfurylalkoholHMDB
2-Furylmethanol (acd/name 4.0)HMDB
alpha -Furfuryl alcoholHMDB
alpha -FurylcarbinolHMDB
alpha-Furfuryl alcoholHMDB
FEMA 2491HMDB
Furan-2-methanolHMDB
Furan-2-ylmethanolHMDB
FuranmethanolHMDB
FurfuralcoholHMDB
FurfurolHMDB
Furfuryl alcohol (furfurol)HMDB
Furfuryl alcohol, 8ciHMDB
FurfurylcarbHMDB
Furyl alcoholHMDB
qo Furfuryl alcoholHMDB
Chemical FormulaC5H6O2
Average Molecular Weight98.0999
Monoisotopic Molecular Weight98.036779436
IUPAC Namefuran-2-ylmethanol
Traditional Namefurfuryl alcohol
CAS Registry Number98-00-0
SMILES
OCC1=CC=CO1
InChI Identifier
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyXPFVYQJUAUNWIW-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
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-31 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.28Not Available
Predicted Properties
PropertyValueSource
Water Solubility34.3 g/LALOGPS
logP0.25ALOGPS
logP0.27ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.26 m³·mol⁻¹ChemAxon
Polarizability9.76 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-fc71fe7245665e4e9c66JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-988efdbadbf9a5d447f9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-2210e7bfe012e42016acJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-fc71fe7245665e4e9c66JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-988efdbadbf9a5d447f9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0005-9000000000-2210e7bfe012e42016acJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9000000000-09522422889589cf112dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00e9-9200000000-c0c10bd6a2c24136df55JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-966358558eaae668e88aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-da21b5d4988f03bdeacdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-1191f3f203a409ee81bcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a61ce09c0b719f0f10e0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9000000000-4782bcb08b95aa3d3151JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-9b5f8df859f92b7bd1c2JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0f6w-9000000000-b50557cdec16d857ea5cJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Not AvailableBothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Not AvailableBothBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012558
KNApSAcK IDC00029456
Chemspider ID7083
KEGG Compound IDC20441
BioCyc IDCPD-14102
BiGG IDNot Available
Wikipedia LinkFurfuryl alcohol
METLIN IDNot Available
PubChem Compound7361
PDB IDNot Available
ChEBI ID207496
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available