AromaDb: A Database of Plant's Aroma Molecules

2-Benzyl-2-propyl acetate Details

: IUPAC Name
alpha,alpha-Dimethylphenethylacetate
:Chemical Class
:CAS Registry Number
151-05-3
:Description

:Fragrance Type
fruity aroma

Physical and Chemical properties

PUBCHEM ID9024
Molecular Weight (mg/mol)192.26
Molecular FormulaC12H16O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Namealpha,alpha-Dimethylphenethylacetate
Canonical SMILESCC(=O)OC(C)(C)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYFLUWAIIVLCVEKF-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.725

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.508
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.85399
Ocular IrritancyMild
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
1 151-05-3
2 151-05-3
3 151-05-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 151-05-3 2-Benzyl-2-propyl acetate

Compound Image


2D Structure

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