AromaDb: A Database of Plant's Aroma Molecules

Acetylvanillin Details

: IUPAC Name
Vanillinacetate
:Chemical Class
:CAS Registry Number
881-68-5
:Description

:Fragrance Type
vanilla

Physical and Chemical properties

PUBCHEM ID61229
Molecular Weight (mg/mol)194.19
Molecular FormulaC10H10O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
IUPAC NameVanillinacetate
Canonical SMILESCOc1cc(C=O)ccc1OC(C)=O
PUBCHEM IUPAC INCHIKEYPZSJOBKRSVRODF-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-3.316

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA74.59
BBB Level3
Absorption Level0
EXT PPB#Prediction1
AlogP981.34
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD504.44864
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
1 881-68-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 881-68-5 Acetylvanillin

Compound Image


2D Structure

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