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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:49 UTC
Update Date2019-07-23 06:31:57 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?1563863517
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 - 29 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available126.3731661259
DarkChem[M-H]-PredictedNot Available122.01731661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-d7c54af08048741a298f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-ac446916c864eb0967752017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-d7c54af08048741a298f2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-ac446916c864eb0967752018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-9000000000-a575cec99f5eac4cfa782017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-46733763d9e1d81caad82015-03-01View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-594e9e58788ed4077d672015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-6358a34e7118e11a41c92015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e7271deda11f8b4905f52015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-1815791c9be2bd6a4afd2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-7900000000-cff152f6698aeb42f9182015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0673-9000000000-c9eec0eb3362f575846c2015-04-25View 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
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.. .