AromaDb: A Database of Plant's Aroma Molecules

3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
herbal like

Physical and Chemical properties

PUBCHEM ID586292
Molecular Weight (mg/mol)152.238
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name
Canonical SMILESC/C2=C/[C@H]1OC[C@H](C)[C@H]1CC2
PUBCHEM IUPAC INCHIKEYKBPPPUZMFQKLNP-IVZWLZJFSA-N
Solubility Level3
Vapour Pressure-1.143

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.272
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.04024
Ocular IrritancyMild
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran

Compound Image


2D Structure

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