AromaDb: A Database of Plant's Aroma Molecules

Benzyl 3-oxobutanoate Details

: IUPAC Name
Benzylacetoacetate
:Chemical Class
:CAS Registry Number
5396-89-4
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID142266
Molecular Weight (mg/mol)192.217
Molecular FormulaC11H12O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC NameBenzylacetoacetate
Canonical SMILESCC(=O)CC(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYWOFAGNLBCJWEOE-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.675

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.515
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 LD501.80295
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 5396-89-4
2 5396-89-4
3 5396-89-4
4 5396-89-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5396-89-4 Benzyl 3-oxobutanoate

Compound Image


2D Structure

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