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2-Furanmethanol (FDB012558)

Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2019-11-26 03:07:04 UTC
Primary IDFDB012558
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Furanmethanol
Description2-Furanmethanol, also known as 2-furylcarbinol or furfural alcohol, 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-Furanmethanol is a sweet, alcoholic, and bitter tasting compound. 2-Furanmethanol is found, on average, in the highest concentration within beer. 2-Furanmethanol has also been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), coffee and coffee products, white mustards (Sinapis alba), herbal tea, and arabica coffees (Coffea arabica). This could make 2-furanmethanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Furanmethanol.
CAS Number98-00-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility34.3 g/LALOGPS
logP0.25ALOGPS
logP0.27ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H6O2
IUPAC name(furan-2-yl)methanol
InChI IdentifierInChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyXPFVYQJUAUNWIW-UHFFFAOYSA-N
Isomeric SMILESOCC1=CC=CO1
Average Molecular Weight98.0999
Monoisotopic Molecular Weight98.036779436
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
  • 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 61.22%; H 6.16%; O 32.62%DFC
Melting Point-14.6 oC
Boiling PointBp10 68-69°DFC
Experimental Water Solubility1000 mg/mL at 25 oCMCKILLIP,WJ & SHERMAN,E (1978)
Experimental logP0.28HANSCH,C ET AL. (1995)
Experimental pKapKa 9.55DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd234 1.13DFC
Refractive Indexn23D 1.4852DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0f6w-9000000000-b50557cdec16d857ea5c2015-03-01View Spectrum
GC-MS2-Furanmethanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-fc71fe7245665e4e9c66Spectrum
GC-MS2-Furanmethanol, non-derivatized, GC-MS Spectrumsplash10-0005-9000000000-988efdbadbf9a5d447f9Spectrum
GC-MS2-Furanmethanol, non-derivatized, GC-MS Spectrumsplash10-0005-9000000000-2210e7bfe012e42016acSpectrum
GC-MS2-Furanmethanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-fc71fe7245665e4e9c66Spectrum
GC-MS2-Furanmethanol, non-derivatized, GC-MS Spectrumsplash10-0005-9000000000-988efdbadbf9a5d447f9Spectrum
GC-MS2-Furanmethanol, non-derivatized, GC-MS Spectrumsplash10-0005-9000000000-2210e7bfe012e42016acSpectrum
Predicted GC-MS2-Furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001j-9000000000-09522422889589cf112dSpectrum
Predicted GC-MS2-Furanmethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-9200000000-c0c10bd6a2c24136df55Spectrum
Predicted GC-MS2-Furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-966358558eaae668e88a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-da21b5d4988f03bdeacd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-1191f3f203a409ee81bc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a61ce09c0b719f0f10e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9000000000-4782bcb08b95aa3d31512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-9b5f8df859f92b7bd1c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-2f8d37cedb8a4a2a31002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-5e065cfc47ae622d5e442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr5-9000000000-c4a9056fb5b34d85c9392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-008a-9000000000-edf002618fdb040bda752021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9000000000-bf02b74b3df3f66b22d12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-9000000000-8d67080664edda1d784f2021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID7083
ChEMBL IDCHEMBL308187
KEGG Compound IDC20441
Pubchem Compound ID7361
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13742
CRC / DFC (Dictionary of Food Compounds) IDHHX61-X:HHX61-X
EAFUS ID1417
Dr. Duke IDFURFURYL-ALCOHOL|FUFURYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDC00029456
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID98-00-0
GoodScent IDrw1013391
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
burnt
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chemical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSshow
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.