1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione (CHEM033304)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:04:17 UTC
Update Date2016-11-09 01:20:53 UTC
Accession NumberCHEM033304
Identification
Common Name1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione
ClassSmall Molecule
DescriptionProline-derived Maillard product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3-dihydro-6-Methyl-5-(4-oxopentanoyl)-1H-pyrrolizineHMDB
Chemical FormulaC13H17NO2
Average Molecular Mass219.280 g/mol
Monoisotopic Mass219.126 g/mol
CAS Registry Number97073-01-3
IUPAC Name1-(6-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)pentane-1,4-dione
Traditional Name1-(2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)C1=C(C)C=C2CCCN12
InChI IdentifierInChI=1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3
InChI KeyNLJUZIDVCBWHAK-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
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • 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 Solubility0.65 g/LALOGPS
logP1.91ALOGPS
logP1.67ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.42 m³·mol⁻¹ChemAxon
Polarizability24.9 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, Positivesplash10-0007-7910000000-befee1b364b92afdf1faSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0290000000-5ea1acacf49c50b8c38eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6950000000-3e895d6f973ee114334dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-9600000000-4eb8073b2a6fe3a34b51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-f61cc16c7d66b1bb9717Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-5590000000-e8286f9ece3080a0ce33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0rk9-9810000000-cef4c99a6bd134b8d91aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-5405e65ca1fd144c9fedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-2950000000-af62f73bfca787babec0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-7900000000-fd22869b45106d227492Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-887f16d598583095791eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2890000000-af30b83d3e4c9e226f38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3900000000-fcb38f0b65b2c3be54deSpectrum
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 IDHMDB0040006
FooDB IDFDB019688
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777389
ChEBI IDNot Available
PubChem Compound ID86127310
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.