AromaDb: A Database of Plant's Aroma Molecules

3-Methoxycinnamaldehyde Details

: IUPAC Name
(E)-3-(3-methoxyphenyl)prop-2-enal
:Chemical Class
Aldehyde
:CAS Registry Number
:Description

:Fragrance Type
Flower

Physical and Chemical properties

PUBCHEM ID5373819
Molecular Weight (mg/mol)162.185
Molecular FormulaC10H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name(E)-3-(3-methoxyphenyl)prop-2-enal
Canonical SMILESCOc1cccc(/C=C/C=O)c1
PUBCHEM IUPAC INCHIKEYXHYAQFCRAQUBTD-HWKANZROSA-N
Solubility Level3
Vapour Pressure-2.387

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.933
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.925 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesTRPA1,ALDH9A1,MAPK8,MAPK1,MAPK14,NFE2L2,AKR1A1,CDH1,HMOX1,TRPM8,HPRT1,PRDX5,CCNB1,BIRC3,XIAP,TP53,GCLM,SOD1,TLR2,GSTA2,BIRC2,TNF,DIABLO

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
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 3-Methoxycinnamaldehyde

Compound Image


2D Structure

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(External database - ChemAxon)