AromaDb: A Database of Plant's Aroma Molecules

Butyl alpha-toluate Details

: IUPAC Name
Butylphenylacetate
:Chemical Class
:CAS Registry Number
122-43-0
:Description

:Fragrance Type
honey, rose

Physical and Chemical properties

PUBCHEM ID31210
Molecular Weight (mg/mol)192.26
Molecular FormulaC12H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC NameButylphenylacetate
Canonical SMILESCCCCOC(=O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYLDOXTQYWWYXYSQ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.927

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.048
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 ToxicityNon-Toxic
Rat Oral LD501.82408
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 122-43-0
2 122-43-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 122-43-0 Butyl alpha-toluate

Compound Image


2D Structure

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