AromaDb: A Database of Plant's Aroma Molecules

1-Acetoxy-2-methoxybenzene Details

: IUPAC Name
Guaiacylacetate
:Chemical Class
Ester
:CAS Registry Number
613-70-7
:Description

:Fragrance Type
woody

Physical and Chemical properties

PUBCHEM ID61155
Molecular Weight (mg/mol)166.179
Molecular FormulaC9H10O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC NameGuaiacylacetate
Canonical SMILESCOc1ccccc1OC(C)=O
PUBCHEM IUPAC INCHIKEYBHJHPYFAYGAPLS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.841

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.581
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.41982
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
1 613-70-7
2 613-70-7
3 613-70-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 613-70-7 1-Acetoxy-2-methoxybenzene

Compound Image


2D Structure

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