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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2023-02-21 17:22:45 UTC
HMDB IDHMDB0032917
Secondary Accession Numbers
  • HMDB32917
Metabolite Identification
Common Name1-(2-Furanyl)-2-propanone
Description1-(2-Furanyl)-2-propanone, also known as 2-acetonylfuran or 2-furfuryl methyl ketone, 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. 1-(2-Furanyl)-2-propanone is a radish and spicy tasting compound. 1-(2-Furanyl)-2-propanone has been detected, but not quantified, in several different foods, such as alcoholic beverages, cereals and cereal products, coffee and coffee products, onion-family vegetables, and potato. This could make 1-(2-furanyl)-2-propanone a potential biomarker for the consumption of these foods.
Structure
Data?1677000165
Synonyms
ValueSource
(2-Furyl)-2-propanoneHMDB
(Furyl-2)-1-propanone-2HMDB
1-(2-Furyl)-2-propanoneHMDB
1-(2-Furyl)propan-2-oneHMDB
2-AcetonylfuranHMDB
2-Furfuryl methyl ketoneHMDB
2-FurylacetoneHMDB
AcetonylfuranHMDB
FEMA 2496HMDB
Furfuryl methyl ketoneHMDB
FurylacetoneHMDB
Methyl furfuryl ketoneHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name1-(furan-2-yl)propan-2-one
Traditional Name2-propanone, 1-(2-furanyl)-
CAS Registry Number6975-60-6
SMILES
CC(=O)CC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyIQOJTGSBENZIOL-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point29 °CNot Available
Boiling Point179.00 to 180.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility18480 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.951 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP0.82ALOGPS
logP1ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)13.04ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.31 m³·mol⁻¹ChemAxon
Polarizability12.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.95931661259
DarkChem[M-H]-120.95431661259
DeepCCS[M+H]+128.69230932474
DeepCCS[M-H]-126.53530932474
DeepCCS[M-2H]-162.22330932474
DeepCCS[M+Na]+136.76230932474
AllCCS[M+H]+124.432859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-123.832859911
AllCCS[M+Na-2H]-125.832859911
AllCCS[M+HCOO]-128.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(2-Furanyl)-2-propanoneCC(=O)CC1=CC=CO11550.8Standard polar33892256
1-(2-Furanyl)-2-propanoneCC(=O)CC1=CC=CO1956.9Standard non polar33892256
1-(2-Furanyl)-2-propanoneCC(=O)CC1=CC=CO1962.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(2-Furanyl)-2-propanone,1TMS,isomer #1CC(=CC1=CC=CO1)O[Si](C)(C)C1236.8Semi standard non polar33892256
1-(2-Furanyl)-2-propanone,1TMS,isomer #1CC(=CC1=CC=CO1)O[Si](C)(C)C1153.5Standard non polar33892256
1-(2-Furanyl)-2-propanone,1TMS,isomer #2C=C(CC1=CC=CO1)O[Si](C)(C)C1152.2Semi standard non polar33892256
1-(2-Furanyl)-2-propanone,1TMS,isomer #2C=C(CC1=CC=CO1)O[Si](C)(C)C1141.7Standard non polar33892256
1-(2-Furanyl)-2-propanone,1TBDMS,isomer #1CC(=CC1=CC=CO1)O[Si](C)(C)C(C)(C)C1471.2Semi standard non polar33892256
1-(2-Furanyl)-2-propanone,1TBDMS,isomer #1CC(=CC1=CC=CO1)O[Si](C)(C)C(C)(C)C1369.9Standard non polar33892256
1-(2-Furanyl)-2-propanone,1TBDMS,isomer #2C=C(CC1=CC=CO1)O[Si](C)(C)C(C)(C)C1359.9Semi standard non polar33892256
1-(2-Furanyl)-2-propanone,1TBDMS,isomer #2C=C(CC1=CC=CO1)O[Si](C)(C)C(C)(C)C1352.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-2-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-ceb7b7421c605c16d2a82016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-2-propanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 10V, Positive-QTOFsplash10-056r-0900000000-52c222e5d354b74ef1cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 20V, Positive-QTOFsplash10-0a6r-3900000000-3997a46cb4a0269bccb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 40V, Positive-QTOFsplash10-0a6u-9400000000-6603585eba1512c852cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 10V, Negative-QTOFsplash10-00di-1900000000-5c4ee94ad48cc7d3534a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 20V, Negative-QTOFsplash10-00di-2900000000-1ff728277099e695534c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 40V, Negative-QTOFsplash10-0006-9100000000-ce4a80cb39b521bcb5802016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 10V, Negative-QTOFsplash10-001i-9100000000-79013a44d0585ae99b022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 20V, Negative-QTOFsplash10-001i-9000000000-258228567439736a87642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 40V, Negative-QTOFsplash10-066u-9000000000-a1e16e3a8ef2277394332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 10V, Positive-QTOFsplash10-0006-9000000000-c21ea2bfb44fa3458da82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 20V, Positive-QTOFsplash10-0a5c-9300000000-70400344fba52ed9116e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-2-propanone 40V, Positive-QTOFsplash10-0016-9000000000-12be520006540ab5214c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010900
KNApSAcK IDNot Available
Chemspider ID198955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound228583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .