AromaDb: A Database of Plant's Aroma Molecules

Amyl sulfhydrate Details

: IUPAC Name
1-Pentanethiol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Meaty aroma

Physical and Chemical properties

PUBCHEM ID8067
Molecular Weight (mg/mol)104.217
Molecular FormulaC8H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC Name1-Pentanethiol
Canonical SMILESC=C[C@@H](O)CCCCC
PUBCHEM IUPAC INCHIKEYVSMOENVRRABVKN-MRVPVSSYSA-N
Solubility Level4
Vapour Pressure1.254

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP982.398
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.03791
Ocular IrritancyMild
Hepatotoxic#Prediction1
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 Amyl sulfhydrate

Compound Image


2D Structure

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