(2E,4E)-Decadienoic isobutylamide (CHEM024967)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:02:51 UTC
Update Date2016-11-09 01:17:59 UTC
Accession NumberCHEM024967
Identification
Common Name(2E,4E)-Decadienoic isobutylamide
ClassSmall Molecule
Description(E,E)-2,4-Decadienoic isobutylamide is found in herbs and spices. (E,E)-2,4-Decadienoic isobutylamide is a constituent of Achillea millefolium (yarrow)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E,4E)-N-Isobutyl-2,4-decadienamideHMDB
(e,e)-N-(2-Methylpropyl)-2,4-decadienamideHMDB
(e,e)-N-Isobutyl-2,4-decadienamideHMDB
N-(2-Methylpropyl)-(2E,4E)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-(e,e)-2,4-decadienamideHMDB
N-(2-Methylpropyl)-2,4-decadienamideHMDB
N-Isobutyl-(e,e)-2,4-decadienamideHMDB
N-Isobutyldeca-trans-2,trans-4-dienamideHMDB
N-Isobutyldeca-trans-2-trans-4-dienamideHMDB
PellitorinHMDB
PellitorineHMDB
Pellitorine (6ci)HMDB
trans-PellitorinHMDB
Chemical FormulaC14H25NO
Average Molecular Mass223.354 g/mol
Monoisotopic Mass223.194 g/mol
CAS Registry Number18836-52-7
IUPAC Name(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid
Traditional Name(Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid
SMILESCCCCC\C=C/C=C/C(/O)=N/CC(C)C
InChI IdentifierInChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+
InChI KeyMAGQQZHFHJDIRE-QNRZBPGKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.003 g/LALOGPS
logP4.98ALOGPS
logP4.71ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)8.54ChemAxon
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity72.67 m³·mol⁻¹ChemAxon
Polarizability28.43 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-0pb9-8900000000-5a3ffabd7640b8a20589Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-6190000000-f5116065ce93702750ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9130000000-7fae23a78251bf7bd4f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-c9953cd30fb48a569729Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3cc24bd9ddb8e27f4a4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1390000000-98c5657fd3011747d0eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4940000000-5a8b547d26e6bacc9226Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9800000000-223c45153be25f9bb861Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-99a9162b378cec1750bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-7980000000-53fc5f0ac0f6e901fbfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9300000000-dca7a7c316587d2950eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-5590000000-9be25e5a3ad24d5ae560Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-479d2bb1e9e64618908dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a6873ff8e03899bc15e0Spectrum
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 IDHMDB0030951
FooDB IDFDB002929
Phenol Explorer IDNot Available
KNApSAcK IDC00028813
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9542995
ChEBI IDNot Available
PubChem Compound ID11368078
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.