AromaDb: A Database of Plant's Aroma Molecules

5,6-Dimethyltetrahydropyran-2-one Details

: IUPAC Name
5-Hydroxy-4-methylhexanoicaciddelta-lactone
:Chemical Class
:CAS Registry Number
24405-16-1
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID544628
Molecular Weight (mg/mol)128.173
Molecular FormulaC7H12O2
Hydrogen Bond Donor CountNA
Hydrogen Bond Acceptor CountNA
Rotatable Bond CountNA
IUPAC Name5-Hydroxy-4-methylhexanoicaciddelta-lactone
Canonical SMILESC[C@H]1CCC(=O)O[C@@H]1C
PUBCHEM IUPAC INCHIKEYHAXARIVGMMVELD-NTSWFWBYSA-N
Solubility Level3
Vapour Pressure-0.038

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSANA
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.429
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 ToxicityNon-Toxic
Rat Oral LD502.95987
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 24405-16-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 24405-16-1 5,6-Dimethyltetrahydropyran-2-one

Compound Image


2D Structure

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