AromaDb: A Database of Plant's Aroma Molecules

3-Benzyl-4-heptanone Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
raisin

Physical and Chemical properties

PUBCHEM ID5463905
Molecular Weight (mg/mol)204.314
Molecular FormulaC14H20O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name
Canonical SMILESCCCC(=O)[C@H](CC)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYCGTCWTIGDNJZOX-CYBMUJFWSA-N
Solubility Level2
Vapour Pressure-2.45

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.093
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 LD501.50376
Ocular IrritancyMild
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3-Benzyl-4-heptanone

Compound Image


2D Structure

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