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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:08 UTC
Update Date2021-10-13 07:07:03 UTC
HMDB IDHMDB0037728
Secondary Accession Numbers
  • HMDB37728
Metabolite Identification
Common Name2-Furanylmethyl propanoate
Description2-Furanylmethyl propanoate 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-Furanylmethyl propanoate is a sweet, banana, and coffee tasting compound. Based on a literature review a significant number of articles have been published on 2-Furanylmethyl propanoate.
Structure
Data?1563863079
Synonyms
ValueSource
2-Furanylmethyl propanoic acidGenerator
2-Furanmethanol, 2-propanoateHMDB
2-Furanmethanol, propanoateHMDB
2-Furanmethyl propanoateHMDB
2-Furanmethyl propionateHMDB
2-Furfuryl propanoateHMDB
2-Furylmethyl propionateHMDB
FEMA 3346HMDB
Furfuryl alcohol propanoateHMDB
Furfuryl alcohol, propionateHMDB
Furfuryl alcohol, propionate (8ci)HMDB
Furfuryl propanoateHMDB
Furfuryl propionateHMDB
(Furan-2-yl)methyl propanoic acidGenerator
Chemical FormulaC8H10O3
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
IUPAC Namefuran-2-ylmethyl propanoate
Traditional Name2-furanmethanol, propanoate
CAS Registry Number623-19-8
SMILES
CCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
InChI KeyLGBXNZSSTFWRFS-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
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point195.00 to 196.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.612 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.07 g/LALOGPS
logP10(1.93) g/LALOGPS
logP10(1.41) g/LChemAxon
logS10(-1.3) g/LALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.04 m³·mol⁻¹ChemAxon
Polarizability16.01 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]+134.37231661259
DarkChem[M-H]-130.90831661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Furanylmethyl propanoateCCC(=O)OCC1=CC=CO11658.7Standard polar33892256
2-Furanylmethyl propanoateCCC(=O)OCC1=CC=CO11111.0Standard non polar33892256
2-Furanylmethyl propanoateCCC(=O)OCC1=CC=CO11113.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanylmethyl propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-65d409dc02e95b80d2c02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furanylmethyl propanoate 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 - 2-Furanylmethyl propanoate 10V, Positive-QTOFsplash10-0a4i-5900000000-7eef8d64fb68f41e03f22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 20V, Positive-QTOFsplash10-0a4i-9300000000-b8fef861a6e3780fdc0d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-727b0e5e56a4e4a79ae12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 10V, Negative-QTOFsplash10-0zfr-8900000000-ea3dbe5c84b5ace53fc42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 20V, Negative-QTOFsplash10-0pb9-9300000000-529a4d350d72191eeb9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-b2cb2116802fc60488aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 10V, Positive-QTOFsplash10-0a4j-9000000000-1b84aaa53594c858efa72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 20V, Positive-QTOFsplash10-001i-9000000000-72ec3f3bd9fac32e2ec82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 40V, Positive-QTOFsplash10-001i-9000000000-3eadbd5573afca1def7b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 10V, Negative-QTOFsplash10-014j-9000000000-8c40d76ea33a4dfc5f742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 20V, Negative-QTOFsplash10-014i-9000000000-ae0e73993009ad77ebc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furanylmethyl propanoate 40V, Negative-QTOFsplash10-01bc-9000000000-4144af3e94538897ceeb2021-09-22Wishart 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
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 IDFDB016858
KNApSAcK IDNot Available
Chemspider ID55113
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61166
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028471
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.. .