AromaDb: A Database of Plant's Aroma Molecules

Vanilloyl-Methyl Ketone Details

: IUPAC Name
1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxyphenyl)propan-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type
vanilla

Physical and Chemical properties

PUBCHEM ID71752927
Molecular Weight (mg/mol)185.231
Molecular FormulaC10H12O3
Hydrogen Bond Donor Count
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxyphenyl)propan-2-one
Canonical SMILESCOc1cc(CC(C)=O)ccc1O
PUBCHEM IUPAC INCHIKEYLFVCJQWZGDLHSD-RPIBLTHZSA-N
Solubility Level4
Vapour Pressure-3.18

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA46.5
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.336
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 LD502.30717 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

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 Vanilloyl-Methyl Ketone

Compound Image


2D Structure

Download




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