AromaDb: A Database of Plant's Aroma Molecules

Anisylacetone Details

: IUPAC Name
4-p-Methoxyphenyl-2-butanone
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
vanilla

Physical and Chemical properties

PUBCHEM ID61007
Molecular Weight (mg/mol)178.233
Molecular FormulaC15H24O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name4-p-Methoxyphenyl-2-butanone
Canonical SMILESC/C(=CCC[C@]3(C)[C@H]1C[C@@H]2[C@H](C1)[C@@]23C)CO
PUBCHEM IUPAC INCHIKEYPDEQKAVEYSOLJX-RCHBNDMJSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA12.89
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.034
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.22659
Ocular IrritancyModerate
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 Anisylacetone

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures