AromaDb: A Database of Plant's Aroma Molecules

Cocal Details

: IUPAC Name
5-Methyl-2-phenyl-2-hexenal
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Cocoa

Physical and Chemical properties

PUBCHEM ID5370602
Molecular Weight (mg/mol)188.271
Molecular FormulaC13H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name5-Methyl-2-phenyl-2-hexenal
Canonical SMILESCC(C)C/C=C(C=O)c1ccccc1
PUBCHEM IUPAC INCHIKEYYURDCJXYOLERLO-LCYFTJDESA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA9.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.56
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.37723
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
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 Cocal

Compound Image


2D Structure

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