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Showing Compound Furfuryl acetate (FDB012559)

Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2019-11-26 03:07:04 UTC
Primary IDFDB012559
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFurfuryl acetate
DescriptionFurfuryl acetate, also known as fema 2490 or furfuryl-ethanoate, 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. Furfuryl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Furfuryl acetate is a sweet, banana, and fruity tasting compound. Furfuryl acetate has been detected, but not quantified in, several different foods, such as nuts, cocoa and cocoa products, alcoholic beverages, cereals and cereal products, and coffee and coffee products. This could make furfuryl acetate a potential biomarker for the consumption of these foods.
CAS Number623-17-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Furfuryl acetic acidGenerator
2-AcetoxymethylfuranHMDB
2-Furanmethanol acetateHMDB
2-Furanmethanol, 2-acetateHMDB
2-Furanmethanol, acetateHMDB
2-Furanmethyl acetateHMDB
2-Furfuryl acetateHMDB
2-Furfuryl-acetateHMDB
2-Furylcarbinyl acetateHMDB
2-Furylmethyl acetateHMDB
Acetic acid furfuryl esterHMDB
Acetic acid furfurylesterHMDB
FEMA 2490HMDB
Furfuryl alcohol, acetateHMDB
Furfuryl-ethanoateHMDB
(Furan-2-yl)methyl acetic acidGenerator
Furfuryl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility14.7 g/LALOGPS
logP1.33ALOGPS
logP0.71ChemAxon
logS-0.98ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.42 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8O3
IUPAC namefuran-2-ylmethyl acetate
InChI IdentifierInChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyCKOYRRWBOKMNRG-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC1=CC=CO1
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
Classification
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.00%; H 5.75%; O 34.25%DFC
Melting PointNot Available
Boiling PointBp23 85°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9000000000-c56641f4bee3a25718ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8c-9000000000-8acbf2c440658554923fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ued-9000000000-5d41a76d32548e789aa7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9100000000-92f20da69e1b9395abe5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9000000000-c56641f4bee3a25718ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8c-9000000000-8acbf2c440658554923fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ued-9000000000-5d41a76d32548e789aa7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9100000000-92f20da69e1b9395abe5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-3f1f1ddbf47d4a264723JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-9fb23f18b69b9cc459b5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-25bb4617c60628b95d33JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-097ccc8a5633fede4906JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4900000000-4a2e6a2685ad984246edJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7900000000-ecfd7b6a3c67e88e919dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb83af71d86a1bd67833JSpectraViewer
ChemSpider ID21105906
ChEMBL IDCHEMBL1522321
KEGG Compound IDNot Available
Pubchem Compound ID12170
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34246
CRC / DFC (Dictionary of Food Compounds) IDHHX61-X:HHX62-Y
EAFUS ID1416
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017931
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
horseradish
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference