AromaDb: A Database of Plant's Aroma Molecules

Benzyl formate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
104-57-4
:Description

:Fragrance Type
floral-fruity

Physical and Chemical properties

PUBCHEM ID7708
Molecular Weight (mg/mol)136.152
Molecular FormulaC8H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name
Canonical SMILESO=COCc1ccccc1
PUBCHEM IUPAC INCHIKEYUYWQUFXKFGHYNT-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.525
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.19611
Ocular IrritancyMild
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
1 104-57-4
2 104-57-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 104-57-4 Benzyl formate

Compound Image


2D Structure

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