5-Acetyl-2,3-dihydro-6-methyl-1H-pyrrolizine (CHEM033322)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:05:03 UTC
Update Date2016-11-09 01:20:53 UTC
Accession NumberCHEM033322
Identification
Common Name5-Acetyl-2,3-dihydro-6-methyl-1H-pyrrolizine
ClassSmall Molecule
Description5-Acetyl-2,3-dihydro-6-methyl-1H-pyrrolizine is found in alcoholic beverages. Proline-derived Maillard product. 5-Acetyl-2,3-dihydro-6-methyl-1H-pyrrolizine is a constituent of beer and malt aroma.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2,3-dihydro-6-Methyl-1H-pyrrolizin-5-yl)ethanone, 9ciHMDB
Chemical FormulaC10H13NO
Average Molecular Mass163.216 g/mol
Monoisotopic Mass163.100 g/mol
CAS Registry Number55041-86-6
IUPAC Name1-(6-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)ethan-1-one
Traditional Name1-(2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)ethanone
SMILESCC(=O)C1=C(C)C=C2CCCN12
InChI IdentifierInChI=1S/C10H13NO/c1-7-6-9-4-3-5-11(9)10(7)8(2)12/h6H,3-5H2,1-2H3
InChI KeyFEOYYZKCVVLICI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolizines
Sub ClassNot Available
Direct ParentPyrrolizines
Alternative Parents
Substituents
  • Pyrrolizine
  • Aryl ketone
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Pyrrole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1 g/LALOGPS
logP1.43ALOGPS
logP1.52ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)17.07ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.98 m³·mol⁻¹ChemAxon
Polarizability18.69 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006y-6900000000-4db20b1d886483fcb058Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-27380391d9375c9ee462Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ka-0900000000-5c74dd80b253e5e95000Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmi-2900000000-e525d8e0d0901859a643Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-682207d0d50ae3da6bf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-5ca5bb4b07db0f1224ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fmj-4900000000-d37a3cf5120423444d82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-11ab2b98f52d5780db4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0900000000-e4b22bf21623217aa64aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-3900000000-de18703fffb89d6a43b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-3ca20f46ca7f1e0c7378Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-1900000000-f5f450ab91169ce8caf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v59-7900000000-c49ea1d363a3d0e138adSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040024
FooDB IDFDB019706
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4934223
ChEBI IDNot Available
PubChem Compound ID6428845
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.