AromaDb: A Database of Plant's Aroma Molecules

3,4-Dimethylthiophene Details

: IUPAC Name
NA
:Chemical Class
Alkene
:CAS Registry Number
632-15-5
:Description

:Fragrance Type
onion aroma??????

Physical and Chemical properties

PUBCHEM ID79089
Molecular Weight (mg/mol)112.196
Molecular FormulaC6H8S
Hydrogen Bond Donor CountNA
Hydrogen Bond Acceptor CountNA
Rotatable Bond CountNA
IUPAC Name
Canonical SMILESCc1cscc1C
PUBCHEM IUPAC INCHIKEYGPSFYJDZKSRMKZ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSANA
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP982.099
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.442685
Ocular IrritancyModerate
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
1 632-15-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 632-15-5 3,4-Dimethylthiophene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Welsh onion Allium fistulosum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)