AromaDb: A Database of Plant's Aroma Molecules

1,3-Diisopropylacetonyl 2-methyl-3-furyl sulfide Details

: IUPAC Name
2,6-Dimethyl-3-[2-methyl-3-furylthio]-4-heptanone
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type
Sweet oniony aroma

Physical and Chemical properties

PUBCHEM ID62183
Molecular Weight (mg/mol)254.396
Molecular FormulaC14H22O2S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name2,6-Dimethyl-3-[2-methyl-3-furylthio]-4-heptanone
Canonical SMILESCc1occc1SC(C(=O)CC(C)C)C(C)C
PUBCHEM IUPAC INCHIKEYPFFLSEMCPNTWOY-AWEZNQCLSA-N
Solubility Level2
Vapour Pressure-3.308

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.905
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.46651
Ocular IrritancyModerate
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 1,3-Diisopropylacetonyl 2-methyl-3-furyl sulfide

Compound Image


2D Structure

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