AromaDb: A Database of Plant's Aroma Molecules

3,7-Dimethyl-2,6-octadien-1-thiol Details

: IUPAC Name
Thiogeraniol
:Chemical Class
Alcohol
:CAS Registry Number
39067-80-6
:Description

:Fragrance Type
orange

Physical and Chemical properties

PUBCHEM ID61983
Molecular Weight (mg/mol)170.32
Molecular FormulaC10H18S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC NameThiogeraniol
Canonical SMILESC/C(C)=C/CC/C(C)=C/CS
PUBCHEM IUPAC INCHIKEYFACAUSJJVBMWLV-JXMROGBWSA-N
Solubility Level3
Vapour Pressure-0.865

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA75.9
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.905
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD504.55815
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 39067-80-6
2 39067-80-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 39067-80-6 3,7-Dimethyl-2,6-octadien-1-thiol

Compound Image


2D Structure

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