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Showing Compound 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone (FDB019434)

Record Information
Version1.0
Creation date2010-04-08 22:14:21 UTC
Update date2019-11-26 03:17:29 UTC
Primary IDFDB019434
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone
Description2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, breakfast cereal, and cereals and cereal products. This could make 2,5-dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone.
CAS Number80873-59-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility239 g/LALOGPS
logP1.05ALOGPS
logP0.79ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)8.56ChemAxon
pKa (Strongest Basic)3.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.56 m³·mol⁻¹ChemAxon
Polarizability20.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15NO2
IUPAC name2,5-dimethyl-4-(pyrrolidin-1-yl)-2,3-dihydrofuran-3-one
InChI IdentifierInChI=1S/C10H15NO2/c1-7-9(10(12)8(2)13-7)11-5-3-4-6-11/h8H,3-6H2,1-2H3
InChI KeyFRPGHNBHIDMQGT-UHFFFAOYSA-N
Isomeric SMILESCC1OC(C)=C(N2CCCC2)C1=O
Average Molecular Weight181.2316
Monoisotopic Molecular Weight181.110278729
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
  • Pyrrolidine
  • Vinylogous ester
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Enamine
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06s9-6900000000-f15b6924018748275fe5Spectrum
Predicted GC-MS2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-35035f42f098965785442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-34b0319922db5dc16f1d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-5900000000-68be6d7197374d1844af2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-9ea5241cc723d846a9392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-2900000000-cf7893f05a2426194ae52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9100000000-2ddb5b2de2ffa0d4e18a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-70eb36562149afc54abb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-33165ea8cc5b4daaa4912021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-9af13a17fe740f1984142021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-84ce042822ffe7756ae52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-33612c737d061bdf5ddc2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-67ce18f9afb8a6247f6b2021-09-25View Spectrum
NMRNot Available
ChemSpider ID13245848
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15553227
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39784
CRC / DFC (Dictionary of Food Compounds) IDLYZ91-X:LYZ91-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference