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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 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 a sweet, banana, and fruity tasting compound. Furfuryl acetate has been detected, but not quantified in, several different foods, such as alcoholic beverages, garden onions (Allium cepa), garden onion (var.), onion-family vegetables, and robusta coffees (Coffea canephora). This could make furfuryl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Furfuryl acetate.
CAS Number623-17-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0f8d-9000000000-c56641f4bee3a25718ddSpectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0f8c-9000000000-8acbf2c440658554923fSpectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0ued-9000000000-5d41a76d32548e789aa7Spectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0f8d-9100000000-92f20da69e1b9395abe5Spectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0f8d-9000000000-c56641f4bee3a25718ddSpectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0f8c-9000000000-8acbf2c440658554923fSpectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0ued-9000000000-5d41a76d32548e789aa7Spectrum
GC-MSFurfuryl acetate, non-derivatized, GC-MS Spectrumsplash10-0f8d-9100000000-92f20da69e1b9395abe5Spectrum
Predicted GC-MSFurfuryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-3f1f1ddbf47d4a264723Spectrum
Predicted GC-MSFurfuryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-9fb23f18b69b9cc459b52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-25bb4617c60628b95d332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-097ccc8a5633fede49062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4900000000-4a2e6a2685ad984246ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7900000000-ecfd7b6a3c67e88e919d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb83af71d86a1bd678332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ks-9700000000-4164cb416eb2b4c5c3b32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-891425c7cebab77467762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-d8494f05a7fc29a7d7d82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-391728ea01afd37cd5b52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-232f5b7b15de3f448d692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f76-9000000000-32b0b66faaf610537da42021-09-22View Spectrum
NMRNot Available
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