AromaDb: A Database of Plant's Aroma Molecules

2,6-dimethyl-5-heptenal Details

: IUPAC Name
2,6-dimethylhept-5-enal
:Chemical Class
Aldehyde
:CAS Registry Number
106-72-9
:Description

:Fragrance Type
melon-like

Physical and Chemical properties

PUBCHEM ID61016
Molecular Weight (mg/mol)140.223
Molecular FormulaC9H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name2,6-dimethylhept-5-enal
Canonical SMILESC/C(C)=CCCC(C)C=O
PUBCHEM IUPAC INCHIKEYYGFGZTXGYTUXBA-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.084

Absorption and Metabolism information

XLOGP3 AA2.5
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.773
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.07528 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

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
1 106-72-9 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 106-72-9 2,6-dimethyl-5-heptenal

Compound Image


2D Structure

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