AromaDb: A Database of Plant's Aroma Molecules

2,9-Dimethyl-5,6-dithiadecane Details

: IUPAC Name
Diisoamyldisulfide
:Chemical Class
:CAS Registry Number
09-04-51
:Description

:Fragrance Type
Sweet oniony aroma??

Physical and Chemical properties

PUBCHEM ID74915
Molecular Weight (mg/mol)206.418
Molecular FormulaC10H22S2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameDiisoamyldisulfide
Canonical SMILESCC(C)CCSSCCC(C)C
PUBCHEM IUPAC INCHIKEYMPYGLNNTOXLWOB-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-1.644

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level0
Absorption Level1
EXT PPB#Prediction0
AlogP984.546
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.054
Ocular IrritancyMild
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 09-04-51
2 09-04-51
3 09-04-51 NA NA NA NA NA
4 09-04-51 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 09-04-51 2,9-Dimethyl-5,6-dithiadecane

Compound Image


2D Structure

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