AromaDb: A Database of Plant's Aroma Molecules

2-Benzyl-2-propyl butyrate Details

: IUPAC Name
alpha,alpha-Dimethylphenethylbutyrate
:Chemical Class
:CAS Registry Number
10094-34-5
:Description

:Fragrance Type
fruity aroma

Physical and Chemical properties

PUBCHEM ID24915
Molecular Weight (mg/mol)220.314
Molecular FormulaC14H20O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Namealpha,alpha-Dimethylphenethylbutyrate
Canonical SMILESCCCC(=O)OC(C)(C)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYSHSGYHAHMQLYRB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.601

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.631
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.45745
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 10094-34-5
2 10094-34-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 10094-34-5 2-Benzyl-2-propyl butyrate

Compound Image


2D Structure

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