AromaDb: A Database of Plant's Aroma Molecules

2E,6Z,8E-Decatrienoic acid N-isobutylamide Details

: IUPAC Name
2E,6E/Z,8E-N-2-Methylpropyl-2,6,8-decatrienamide
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sweet aroma

Physical and Chemical properties

PUBCHEM ID5353001
Molecular Weight (mg/mol)221.345
Molecular FormulaC14H23NO
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name2E,6E/Z,8E-N-2-Methylpropyl-2,6,8-decatrienamide
Canonical SMILESC/C=C/C=C/CC/C=C/C(=O)NCC(C)C
PUBCHEM IUPAC INCHIKEYBXOCHUWSGYYSFW-HVWOQQCMSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.513
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.93829
Ocular IrritancyModerate
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2E,6Z,8E-Decatrienoic acid N-isobutylamide

Compound Image


2D Structure

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