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Showing Compound 2-Acetylpyrrolidine (FDB016312)

Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2019-11-26 03:13:01 UTC
Primary IDFDB016312
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetylpyrrolidine
Description2-Acetylpyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 2-Acetylpyrrolidine has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 2-acetylpyrrolidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetylpyrrolidine.
CAS Number60026-20-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-(2-Pyrrolidinyl)ethanoneHMDB
1-(2-Pyrrolidinyl)ethanone, 9ciHMDB
1-(2-Pyrrolidinyl)ethanone, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility228 g/LALOGPS
logP-0.16ALOGPS
logP0.23ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)17.84ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.62 m³·mol⁻¹ChemAxon
Polarizability12.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H11NO
IUPAC name1-(pyrrolidin-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C6H11NO/c1-5(8)6-3-2-4-7-6/h6-7H,2-4H2,1H3
InChI KeyFYCFJMPASVKULQ-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1CCCN1
Average Molecular Weight113.1576
Monoisotopic Molecular Weight113.084063979
Classification
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Alpha-aminoketone
  • Pyrrolidine
  • Ketone
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
Predicted GC-MS2-Acetylpyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9000000000-f27ccdf0b440cb128373Spectrum
Predicted GC-MS2-Acetylpyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-ad558e7396d088fc1a2c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-9500000000-0dc2bf1f0cda784cfd992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-2c2abaf996477b5a5baa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-4b95b7161e9408e3c1b82016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-2f7b3ace0ed0d75d16cc2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e804646fc07f7e32d20b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-7ca3d0aa73039ede6ec32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9600000000-248675faf1b3ecfae2042021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4f52db10ebceaa95cc6c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-7900000000-e241cc067f2bfa80eff62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-4394e1a7d3139d0768192021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-39c6c40c92fe17b902bb2021-09-24View Spectrum
NMRNot Available
ChemSpider ID479117
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID550747
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37293
CRC / DFC (Dictionary of Food Compounds) IDKQM06-Z:KQM06-Z
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
FoodReference
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