(8E)-Piperamide-C9:1 (CHEM031994)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:04:15 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031994
Identification
Common Name(8E)-Piperamide-C9:1
ClassSmall Molecule
Description(8E)-Piperamide-C9:1 is found in herbs and spices. (8E)-Piperamide-C9:1 is a constituent of pepper (Piper nigrum).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-8-nonenyl]pyrrolidine, 9ciHMDB
1-[9-(3,4-Methylenedioxyphenyl)-8-nonenoyl]pyrrolidineHMDB
9-(3,4-Methylenedioxyphenyl)-8-nonenoic acid pyrrolidideHMDB
Piperamide-C9:1 (8E)HMDB
TricholeinHMDB
Chemical FormulaC20H27NO3
Average Molecular Mass329.433 g/mol
Monoisotopic Mass329.199 g/mol
CAS Registry Number62510-52-5
IUPAC Name(8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one
Traditional Name(8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one
SMILESO=C(CCCCCC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1
InChI IdentifierInChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5-
InChI KeyVBHDFZGBKBFFDM-UITAMQMPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • N-acylpyrrolidine
  • Styrene
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • 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 Solubility0.01 g/LALOGPS
logP4.71ALOGPS
logP4.11ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)0.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.61 m³·mol⁻¹ChemAxon
Polarizability38.52 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06dj-5940000000-758f56fa908296d48407Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3119000000-929de533757a1cd72225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-9854000000-940d4d28e77b424ac4cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9210000000-841a776e9c4cc543a1a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-9d54ba8783f68066746dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-9147000000-9b67609da8c740fab8d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9010000000-0cd4fdfeb50216a6208fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1039000000-e3ba41641f4f26b0f839Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-9143000000-6f32fa32343b83496d60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9410000000-01dff7f1a3667a5e9048Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-0f5638ae26e5b35ccb4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1139000000-682a296ecda8eee2fc60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-9357000000-080a65fe9ede10180af5Spectrum
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 IDHMDB0038646
FooDB IDFDB018041
Phenol Explorer IDNot Available
KNApSAcK IDC00055284
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777278
ChEBI ID174439
PubChem Compound ID131752412
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.