AromaDb: A Database of Plant's Aroma Molecules

Citronellyl alpha-toluate Details

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

:Fragrance Type
rose-like aroma??????

Physical and Chemical properties

PUBCHEM ID8767
Molecular Weight (mg/mol)274.406
Molecular FormulaC18H26O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NameCitronellylphenylacetate
Canonical SMILESC/C(C)=CCC[C@@H](C)CCOC(=O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYCVJBFMVLVJZZMM-MRXNPFEDSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA12.89
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP985.127
EXT CYP2D6#Prediction1

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 LD503.2146
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 alpha-toluate

Compound Image


2D Structure

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