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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:05:26 UTC
Update Date2021-10-13 06:59:51 UTC
HMDB IDHMDB0036907
Secondary Accession Numbers
  • HMDB36907
Metabolite Identification
Common Name2-Propenyl 2-furancarboxylate
Description2-Propenyl 2-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. 2-Propenyl 2-furancarboxylate is a caramel, fruity, and jam tasting compound. Based on a literature review very few articles have been published on 2-Propenyl 2-furancarboxylate.
Structure
Data?1563862947
Synonyms
ValueSource
2-Propenyl 2-furancarboxylic acidGenerator
-Furancarboxylic acid, allyl esterHMDB
2-Furancarboxylic acid, 2-propen-1-yl esterHMDB
2-Furancarboxylic acid, 2-propenyl esterHMDB
2-Furancarboxylic acid, allyl esterHMDB
2-Furoic acid, allyl esterHMDB
2-Furoic acid, allyl ester (8ci)HMDB
2-Propen-1-yl 2-furoateHMDB
2-Propen-1-yl furan-2-carboxylateHMDB
Allyl 2-furancarboxylateHMDB
Allyl 2-furoateHMDB
Allyl furoateHMDB
Allyl pyromucateHMDB
Prop-2-en-1-yl furan-2-carboxylic acidGenerator
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Nameprop-2-en-1-yl furan-2-carboxylate
Traditional Nameprop-2-en-1-yl furan-2-carboxylate
CAS Registry Number4208-49-5
SMILES
C=CCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2
InChI KeySJRQTHAMRUOPBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point206.00 to 209.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2172 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.869 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.21 g/LALOGPS
logP10(1.68) g/LALOGPS
logP10(1.77) g/LChemAxon
logS10(-1.8) g/LALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.64 m³·mol⁻¹ChemAxon
Polarizability15.16 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]+132.87631661259
DarkChem[M-H]-128.79131661259
DeepCCS[M+H]+135.36930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl 2-furancarboxylateC=CCOC(=O)C1=CC=CO11801.7Standard polar33892256
2-Propenyl 2-furancarboxylateC=CCOC(=O)C1=CC=CO11119.9Standard non polar33892256
2-Propenyl 2-furancarboxylateC=CCOC(=O)C1=CC=CO11149.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-furancarboxylate EI-B (Non-derivatized)splash10-0002-9200000000-0a49295e1de60a5daa892017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-furancarboxylate EI-B (Non-derivatized)splash10-0002-9000000000-1ca056e42ef08abc11402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-furancarboxylate EI-B (Non-derivatized)splash10-0002-9200000000-0a49295e1de60a5daa892018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2-furancarboxylate EI-B (Non-derivatized)splash10-0002-9000000000-1ca056e42ef08abc11402018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9000000000-ceb6399b617b8d9351662017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2-furancarboxylate 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-Propenyl 2-furancarboxylate 10V, Positive-QTOFsplash10-0udi-4900000000-161a10e797d4795a56902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 20V, Positive-QTOFsplash10-0006-9100000000-2eda81497bfc720ad60d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 40V, Positive-QTOFsplash10-0006-9000000000-f31aaad18b19edfe2fde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 10V, Negative-QTOFsplash10-0udi-1900000000-fe39144845ab9f128b922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 20V, Negative-QTOFsplash10-03di-4900000000-b6c8cb76d447a7318ffc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 40V, Negative-QTOFsplash10-014i-9100000000-633101fd8c89a956c3ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 10V, Negative-QTOFsplash10-014i-9500000000-3a58939dca532b8409672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 20V, Negative-QTOFsplash10-014i-9000000000-933f628578e68b4c917c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 40V, Negative-QTOFsplash10-014i-9000000000-dfc4a484269a7167ac652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 10V, Positive-QTOFsplash10-0f6t-9400000000-8db924463dbc02411b122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 20V, Positive-QTOFsplash10-0002-9000000000-1dee4f41f7e6c7155c1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2-furancarboxylate 40V, Positive-QTOFsplash10-0002-9000000000-ad6a33cda297d7ad7d642021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB015870
KNApSAcK IDNot Available
Chemspider ID55273
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004881
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.. .