AromaDb: A Database of Plant's Aroma Molecules

2,5-Dimethyl-3-acetylthiophene Details

: IUPAC Name
3-Acetyl-2,5-dimethylthiophene
:Chemical Class
:CAS Registry Number
01-10-30
:Description

:Fragrance Type
nutty

Physical and Chemical properties

PUBCHEM ID520191
Molecular Weight (mg/mol)154.234
Molecular FormulaC8H10OS
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name3-Acetyl-2,5-dimethylthiophene
Canonical SMILESCC(=O)c1cc(C)sc1C
PUBCHEM IUPAC INCHIKEYPUSJAEJRDNPYKM-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.002

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.432
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.98245
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 01-10-30
2 01-10-30
3 01-10-30 NA NA NA NA NA
4 01-10-30 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 01-10-30 2,5-Dimethyl-3-acetylthiophene

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures