AromaDb: A Database of Plant's Aroma Molecules

Citronellyl isobutyrate Details

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

:Fragrance Type
rosy-fruity

Physical and Chemical properties

PUBCHEM ID60985
Molecular Weight (mg/mol)226.362
Molecular FormulaC14H26O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name
Canonical SMILESC/C(C)=CCC[C@@H](C)CCOC(=O)C(C)C
PUBCHEM IUPAC INCHIKEYZGPPERKMXSGYRK-CYBMUJFWSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.557
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD508.02926
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Citronellyl isobutyrate

Compound Image


2D Structure

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