AromaDb: A Database of Plant's Aroma Molecules

2-Acetyl-5-methylthiophene Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
13679-74-8
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID83655
Molecular Weight (mg/mol)140.207
Molecular FormulaC7H8OS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCC(=O)c1ccc(C)s1
PUBCHEM IUPAC INCHIKEYYOSDTJYMDAEEAZ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.817

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.578
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.564796
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 13679-74-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 13679-74-8 2-Acetyl-5-methylthiophene

Compound Image


2D Structure

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