AromaDb: A Database of Plant's Aroma Molecules

Anisic aldehyde Details

: IUPAC Name
p-Methoxybenzaldehyde
:Chemical Class
:CAS Registry Number
104-21-2
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID31244
Molecular Weight (mg/mol)136.152
Molecular FormulaC10H12O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Namep-Methoxybenzaldehyde
Canonical SMILESCOc1ccc(COC(C)=O)cc1
PUBCHEM IUPAC INCHIKEYHFNGYHHRRMSKEU-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.354

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.573
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.28498
Ocular IrritancyMild
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
1 104-21-2
2 104-21-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 104-21-2 Anisic aldehyde

Compound Image


2D Structure

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