AromaDb: A Database of Plant's Aroma Molecules

Z-3-Hexenyl Benzoate Details

: IUPAC Name
[(Z)-hex-3-enyl] benzoate
:Chemical Class
Ester
:CAS Registry Number
25152-85-6
:Description

:Fragrance Type
woody-earthy

Physical and Chemical properties

PUBCHEM ID5367706
Molecular Weight (mg/mol)204.265
Molecular FormulaC13H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name[(Z)-hex-3-enyl] benzoate
Canonical SMILESCC/C=C/CCOC(=O)c1ccccc1
PUBCHEM IUPAC INCHIKEYBCOXBEHFBZOJJZ-ARJAWSKDSA-N
Solubility Level3
Vapour Pressure-2.588

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.481
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 LD506.16519 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 25152-85-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 25152-85-6 Z-3-Hexenyl Benzoate

Compound Image


2D Structure

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