AromaDb: A Database of Plant's Aroma Molecules

2-Benzyl-2-propyl formate Details

: IUPAC Name
alpha,alpha-Dimethylphenethylformate
:Chemical Class
:CAS Registry Number
10058-43-2
:Description

:Fragrance Type
floral aroma

Physical and Chemical properties

PUBCHEM ID61464
Molecular Weight (mg/mol)178.233
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Namealpha,alpha-Dimethylphenethylformate
Canonical SMILESCC(C)(Cc1ccccc1)OC=O
PUBCHEM IUPAC INCHIKEYCFSCYYFRHIBXMS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.272

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.429
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 ToxicityToxic
Rat Oral LD502.28279
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 10058-43-2
2 10058-43-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 10058-43-2 2-Benzyl-2-propyl formate

Compound Image


2D Structure

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