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Showing Compound Furaneol acetate (FDB010953)

Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2018-05-28 23:29:17 UTC
Primary IDFDB010953
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFuraneol acetate
DescriptionFuraneol acetate belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Furaneol acetate is a sweet, baked, and bread tasting compound. Based on a literature review very few articles have been published on Furaneol acetate.
CAS Number4166-20-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Furaneol acetic acidGenerator
3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-, acetateHMDB
4-(Acetyloxy)-2,5-dimethyl-3(2H)-furanoneHMDB
4-Acetoxy-2,5-dimethyl-3(2H)-furanoneHMDB
4-Acetoxy-2,5-dimethyl-3(2H)furanoneHMDB
4-Hydroxy-2,5-dimethyl-3(2H)-furanone acetateHMDB
FEMA 3797HMDB
2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetic acidGenerator
3(2H)-Furanone, 4-(acetyloxy)-2,5-dimethyl-biospider
Furaneol acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility30.8 g/LALOGPS
logP0.53ALOGPS
logP0.12ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)7.18ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.44 m³·mol⁻¹ChemAxon
Polarizability16.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10O4
IUPAC name2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
InChI IdentifierInChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
InChI KeyVPKIUOQJQJVLRW-UHFFFAOYSA-N
Isomeric SMILESCC1OC(C)=C(OC(C)=O)C1=O
Average Molecular Weight170.1626
Monoisotopic Molecular Weight170.057908808
Classification
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Vinylogous ester
  • Enol ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.47%; H 5.92%; O 37.61%DFC
Melting PointNot Available
Boiling PointBp 243°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.17DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFuraneol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-95f65bee28726395c727Spectrum
Predicted GC-MSFuraneol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFuraneol acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-9ab0862a4a627d059d202016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-2900000000-6b3f68bc43ea933a71f32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02td-9200000000-b6ea668343fcade4a7b02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-2900000000-3e2d99e20632c4cdb3252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-5900000000-2dcc9e1ea46a97ea91022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-6d4c69db79f77b483cfe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1900000000-db4a7f42cd07bef1e5b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0096-8900000000-3bb280b2507229791d0a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e5a85d419289a243d51d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-bf9c845e7a39f51ef4bb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-9238efa5367f0209d0682021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-b3b46eedef814d0a0ff52021-09-23View Spectrum
NMRNot Available
ChemSpider ID55270
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61334
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32966
CRC / DFC (Dictionary of Food Compounds) IDFWS46-C:FWS47-D
EAFUS ID29
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID4166-20-5
GoodScent IDrw1106051
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
caramel
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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.
brown
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sugar
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
molasses
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
baked
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread
  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