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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:49 UTC
Update Date2023-02-21 17:28:07 UTC
HMDB IDHMDB0040280
Secondary Accession Numbers
  • HMDB40280
Metabolite Identification
Common Name1-(2-Furanyl)-1-propanone
Description1-(2-Furanyl)-1-propanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(2-Furanyl)-1-propanone has been detected, but not quantified in, several different foods, such as potatos (Solanum tuberosum), breakfast cereal, fruits, blackberries (Rubus), and evergreen blackberries (Rubus laciniatus). This could make 1-(2-furanyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1-propanone.
Structure
Data?1677000487
Synonyms
ValueSource
1-(2-Furanyl)-propanoneHMDB
1-(2-Furyl)-1-propanoneHMDB
1-(2-Furyl)propan-1-oneHMDB
1-Furan-2-yl-propan-1-oneHMDB
2-Furyl ethyl ketoneHMDB
2-PropanoylfuranHMDB
2-PropionylfuranHMDB
Ethyl 2-furyl ketoneHMDB
Ethyl furyl ketoneHMDB
EthylfurylketoneHMDB
Furyl ethyl ketoneHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name1-(furan-2-yl)propan-1-one
Traditional Name1-propanone, 1-(2-furanyl)-
CAS Registry Number3194-15-8
SMILES
CCC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI KeyHCPORNAVHSWTOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 - 29 °CNot Available
Boiling Point186.00 to 187.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility7715 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.029 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP1.39ALOGPS
logP1.29ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.48 m³·mol⁻¹ChemAxon
Polarizability12.99 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]+126.3731661259
DarkChem[M-H]-122.01731661259
DeepCCS[M+H]+129.14930932474
DeepCCS[M-H]-126.99830932474
DeepCCS[M-2H]-162.75830932474
DeepCCS[M+Na]+137.55530932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-123.932859911
AllCCS[M+Na-2H]-125.932859911
AllCCS[M+HCOO]-128.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(2-Furanyl)-1-propanoneCCC(=O)C1=CC=CO11576.9Standard polar33892256
1-(2-Furanyl)-1-propanoneCCC(=O)C1=CC=CO1999.6Standard non polar33892256
1-(2-Furanyl)-1-propanoneCCC(=O)C1=CC=CO11029.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)splash10-0002-9100000000-d7c54af08048741a298f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)splash10-0002-9200000000-ac446916c864eb0967752017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)splash10-0002-9100000000-d7c54af08048741a298f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)splash10-0002-9200000000-ac446916c864eb0967752018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-9000000000-a575cec99f5eac4cfa782017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Furanyl)-1-propanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-46733763d9e1d81caad82015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Positive-QTOFsplash10-004i-0900000000-594e9e58788ed4077d672015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Positive-QTOFsplash10-004i-6900000000-6358a34e7118e11a41c92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Positive-QTOFsplash10-0a4i-9000000000-e7271deda11f8b4905f52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Negative-QTOFsplash10-00di-1900000000-1815791c9be2bd6a4afd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Negative-QTOFsplash10-00di-7900000000-cff152f6698aeb42f9182015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Negative-QTOFsplash10-0673-9000000000-c9eec0eb3362f575846c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Positive-QTOFsplash10-0a6r-9500000000-95b71c32c24db776a5fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Positive-QTOFsplash10-0a4i-9000000000-61031e588b85645de4632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Positive-QTOFsplash10-00kk-9000000000-11799913de9704ad94f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Negative-QTOFsplash10-01b9-9600000000-00156c207f057d34a8b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Negative-QTOFsplash10-0aor-9000000000-6c3df42d28b81af1a9ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Negative-QTOFsplash10-014j-9000000000-19f7007faafa24d6fc062021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB019999
KNApSAcK IDC00057343
Chemspider ID69124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76662
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1485391
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.. .