AromaDb: A Database of Plant's Aroma Molecules

3,4-Dimethoxypropylbenzene Details

: IUPAC Name
Isoeugenylmethylether
:Chemical Class
Alkene
:CAS Registry Number
5888-52-8
:Description

:Fragrance Type
clove-carnation aroma??????

Physical and Chemical properties

PUBCHEM ID123233
Molecular Weight (mg/mol)180.249
Molecular FormulaC11H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC NameIsoeugenylmethylether
Canonical SMILESCCCc1ccc(OC)c(OC)c1
PUBCHEM IUPAC INCHIKEYYXLFQKUIZVSIEP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA25.78
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.195
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 LD508.48904
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 5888-52-8 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5888-52-8 3,4-Dimethoxypropylbenzene

Compound Image


2D Structure

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