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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:00 UTC
Update Date2023-02-21 17:22:52 UTC
HMDB IDHMDB0032966
Secondary Accession Numbers
  • HMDB32966
Metabolite Identification
Common 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.
Structure
Data?1677000172
Synonyms
ValueSource
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
Chemical FormulaC8H10O4
Average Molecular Weight170.1626
Monoisotopic Molecular Weight170.057908808
IUPAC Name2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
Traditional Name2,5-dimethyl-4-oxo-5H-furan-3-yl acetate
CAS Registry Number4166-20-5
SMILES
CC1OC(C)=C(OC(C)=O)C1=O
InChI Identifier
InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
InChI KeyVPKIUOQJQJVLRW-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point243.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10010 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.368 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.00531661259
DarkChem[M-H]-132.82431661259
DeepCCS[M+H]+135.23930932474
DeepCCS[M-H]-131.4130932474
DeepCCS[M-2H]-168.64330932474
DeepCCS[M+Na]+144.18330932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.532859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Furaneol acetateCC1OC(C)=C(OC(C)=O)C1=O1661.8Standard polar33892256
Furaneol acetateCC1OC(C)=C(OC(C)=O)C1=O1120.1Standard non polar33892256
Furaneol acetateCC1OC(C)=C(OC(C)=O)C1=O1236.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Furaneol acetate,1TMS,isomer #1CC(=O)OC1=C(C)OC(C)=C1O[Si](C)(C)C1370.7Semi standard non polar33892256
Furaneol acetate,1TMS,isomer #1CC(=O)OC1=C(C)OC(C)=C1O[Si](C)(C)C1441.1Standard non polar33892256
Furaneol acetate,1TBDMS,isomer #1CC(=O)OC1=C(C)OC(C)=C1O[Si](C)(C)C(C)(C)C1631.7Semi standard non polar33892256
Furaneol acetate,1TBDMS,isomer #1CC(=O)OC1=C(C)OC(C)=C1O[Si](C)(C)C(C)(C)C1636.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furaneol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-95f65bee28726395c7272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furaneol acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furaneol acetate 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 - Furaneol acetate 10V, Positive-QTOFsplash10-00di-0900000000-9ab0862a4a627d059d202016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 20V, Positive-QTOFsplash10-00b9-2900000000-6b3f68bc43ea933a71f32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 40V, Positive-QTOFsplash10-02td-9200000000-b6ea668343fcade4a7b02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 10V, Negative-QTOFsplash10-016r-2900000000-3e2d99e20632c4cdb3252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 20V, Negative-QTOFsplash10-0a6r-5900000000-2dcc9e1ea46a97ea91022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 40V, Negative-QTOFsplash10-0a4i-9200000000-6d4c69db79f77b483cfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 10V, Positive-QTOFsplash10-00fr-1900000000-db4a7f42cd07bef1e5b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 20V, Positive-QTOFsplash10-0096-8900000000-3bb280b2507229791d0a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 40V, Positive-QTOFsplash10-0006-9000000000-e5a85d419289a243d51d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 10V, Negative-QTOFsplash10-014i-0900000000-bf9c845e7a39f51ef4bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-9238efa5367f0209d0682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furaneol acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-b3b46eedef814d0a0ff52021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010953
KNApSAcK IDNot Available
Chemspider ID55270
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61334
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1106051
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.. .