AromaDb: A Database of Plant's Aroma Molecules

2-Acetoxyethyl methyl sulfide Details

: IUPAC Name
2-Methylthioethylacetate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Sweet

Physical and Chemical properties

PUBCHEM ID4447651
Molecular Weight (mg/mol)134.201
Molecular FormulaC5H10O2S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name2-Methylthioethylacetate
Canonical SMILESCSCCOC(C)=O
PUBCHEM IUPAC INCHIKEYCQIKBSVHIBIPGY-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.634
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.47969
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Acetoxyethyl methyl sulfide

Compound Image


2D Structure

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