Record Information
Version1.0
Creation date2010-04-08 22:08:33 UTC
Update date2019-11-26 03:03:27 UTC
Primary IDFDB009402
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Ethyl trans-2-cis-6-nonadienamide
DescriptionN-Ethyl trans-2-cis-6-nonadienamide 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. Thus, N-ethyl trans-2-cis-6-nonadienamide is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on N-Ethyl trans-2-cis-6-nonadienamide.
CAS Number608514-56-3
Structure
Thumb
Synonyms
SynonymSource
AtrazineHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP3.25ALOGPS
logP2.55ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.55ChemAxon
pKa (Strongest Basic)1.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.55 m³·mol⁻¹ChemAxon
Polarizability22.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H19NO
IUPAC name(2E,6Z)-N-ethylnona-2,6-dienamide
InChI IdentifierInChI=1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+
InChI KeyARSJQOAYGVNWEK-MLCWLASSSA-N
Isomeric SMILESCCNC(=O)\C=C\CC\C=C/CC
Average Molecular Weight181.2747
Monoisotopic Molecular Weight181.146664235
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Ethyl trans-2-cis-6-nonadienamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014r-8900000000-07b10223ef05be9cbcc4Spectrum
Predicted GC-MSN-Ethyl trans-2-cis-6-nonadienamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-9500000000-e414d91642d0ddf00ed52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-99d1746cf9ed33e167602016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-aad631b50a26422cd5542016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-e7fc570f474d2cac27db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kal-3900000000-8cad3ab440d8deacfb452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-fa2600a42e1a4b66a0282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a2c605dfa6ca7cd4c83a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-7c1a1a952be06a9bf2412021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldi-9200000000-a54fdab24157143f310a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l5-9300000000-f29a8f11f25cdd6780682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mn-9000000000-1eec24082ceb595941972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-d9778ed3088294ceab0e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID9484852
ChEMBL IDNot Available
KEGG Compound IDC06551
Pubchem Compound ID11309884
Pubchem Substance IDNot Available
ChEBI ID15930
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32273
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1278
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1584121
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference