2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine (CHEM033315)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:04:47 UTC
Update Date2016-11-09 01:20:53 UTC
Accession NumberCHEM033315
Identification
Common Name2,3-Dihydro-7-methyl-5-propanoyl-1H-pyrrolizine
ClassSmall Molecule
DescriptionProline- or lysine-derived Maillard product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2,3-dihydro-7-Methyl-1H-pyrrolizin-5-yl)-1-propanoneHMDB
Chemical FormulaC11H15NO
Average Molecular Mass177.243 g/mol
Monoisotopic Mass177.115 g/mol
CAS Registry Number97072-98-5
IUPAC Name1-(7-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)propan-1-one
Traditional Name1-(1-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)propan-1-one
SMILESCCC(=O)C1=CC(C)=C2CCCN12
InChI IdentifierInChI=1S/C11H15NO/c1-3-11(13)10-7-8(2)9-5-4-6-12(9)10/h7H,3-6H2,1-2H3
InChI KeyCOEUIAKZDWIIQD-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 Solubility0.94 g/LALOGPS
logP2.07ALOGPS
logP2.22ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)17.32ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.6 m³·mol⁻¹ChemAxon
Polarizability20.93 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, Positivesplash10-05bb-8900000000-5295e670f9cb4551a07cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-5775ad56280c56b52b5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0900000000-29f68326da13c65a2f03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9800000000-b1f45bf9b4abfe5b33a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-865c34cf5cb2aa198795Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0900000000-76709415559278d7017fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02u1-8900000000-6d823dcfe85d64efca72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-2113e0e95c04e617d958Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0900000000-ea15004d0ef6f84e4868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9400000000-d65a6ae76f5feaa0d505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-2b221ab0ae4bca69d975Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-98161804df1f9d7f15d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01b9-4900000000-19aa0e4c3e3ac59d3a77Spectrum
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 IDHMDB0040017
FooDB IDFDB019699
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28713830
ChEBI IDNot Available
PubChem Compound ID71331637
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.