2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde (CHEM033324)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:05:07 UTC
Update Date2016-11-09 01:20:54 UTC
Accession NumberCHEM033324
Identification
Common Name2,3-Dihydro-5,6-dimethyl-1H-pyrrolizine-7-carboxaldehyde
ClassSmall Molecule
DescriptionProline-derived Maillard product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-Formyl-2,3-dihydro-5,6-dimethyl-1H-pyrrolizineHMDB
Chemical FormulaC10H13NO
Average Molecular Mass163.216 g/mol
Monoisotopic Mass163.100 g/mol
CAS Registry Number97073-05-7
IUPAC Name5,6-dimethyl-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde
Traditional Name2,3-dimethyl-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde
SMILESCC1=C(C)C(C=O)=C2CCCN12
InChI IdentifierInChI=1S/C10H13NO/c1-7-8(2)11-5-3-4-10(11)9(7)6-12/h6H,3-5H2,1-2H3
InChI KeyMBJGXSSIUJRGNO-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-aldehyde
  • Substituted pyrrole
  • Pyrrole
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aldehyde
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.96 g/LALOGPS
logP1.52ALOGPS
logP1.95ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.43 m³·mol⁻¹ChemAxon
Polarizability18.79 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, Positivesplash10-01p9-3900000000-6e185bba7ecb4a883f70Spectrum
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, Positivesplash10-03di-0900000000-43d89a27abb67adec1d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-778b54e4c9405f907388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0601-1900000000-de847a82fc1f390e228cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-0207a5754265a78d89edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0900000000-9aa8a3ca8c7dd578a2aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067j-0900000000-c3dd46a11eab5461070fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-8eda9aafdff1810528f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-1ee2e059bc22b6b3de93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g3-9800000000-716feb27314627e062a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-3ca20f46ca7f1e0c7378Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0900000000-4904f27103ce70596900Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-2900000000-9815f11fef0fa5a176d9Spectrum
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 IDHMDB0040026
FooDB IDFDB019708
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777399
ChEBI ID169353
PubChem Compound ID86127326
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.