AromaDb: A Database of Plant's Aroma Molecules

Dimethylbenzyl carbinyl hexanoate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
891781-90-1
:Description

:Fragrance Type
herbaceous aroma

Physical and Chemical properties

PUBCHEM ID71587848
Molecular Weight (mg/mol)248.368
Molecular FormulaC16H24O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name
Canonical SMILESCCCCCC(=O)OC(C)(C)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYIRKDZQZMTAKZKQ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-3.44

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA12.89
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.543
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.42299
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 891781-90-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 891781-90-1 Dimethylbenzyl carbinyl hexanoate

Compound Image


2D Structure

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