AromaDb: A Database of Plant's Aroma Molecules

alpha,alpha-Dimethylbenzyl isobutyrate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
7774-60-9
:Description

:Fragrance Type
Fruity aroma??????

Physical and Chemical properties

PUBCHEM ID11830590
Molecular Weight (mg/mol)206.287
Molecular FormulaC13H18O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCC(C)C(=O)OC(C)(C)c1ccccc1
PUBCHEM IUPAC INCHIKEYLQOHUFIIIKBPQC-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.903

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA54.37
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.316
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.57201
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 7774-60-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7774-60-9 alpha,alpha-Dimethylbenzyl isobutyrate

Compound Image


2D Structure

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