AromaDb: A Database of Plant's Aroma Molecules

Benzyl butanoate Details

: IUPAC Name
Benzylbutyrate
:Chemical Class
:CAS Registry Number
103-37-7
:Description

:Fragrance Type
fruity, floral

Physical and Chemical properties

PUBCHEM ID7650
Molecular Weight (mg/mol)178.233
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC NameBenzylbutyrate
Canonical SMILESCCCC(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYVONGZNXBKCOUHB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.89

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.727
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 LD505.19524
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
1 103-37-7
2 103-37-7
3 103-37-7
4 103-37-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 103-37-7 Benzyl butanoate

Compound Image


2D Structure

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