AromaDb: A Database of Plant's Aroma Molecules

Allyl sorbate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
7493-75-6
:Description

:Fragrance Type
pineapple

Physical and Chemical properties

PUBCHEM ID6435833
Molecular Weight (mg/mol)152.195
Molecular FormulaC9H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name
Canonical SMILESC=CCOC(=O)/C=C/C=C/C
PUBCHEM IUPAC INCHIKEYCVNZYQJBZIJLCL-TWTPFVCWSA-N
Solubility Level3
Vapour Pressure-0.63

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.205
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.926738
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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 7493-75-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7493-75-6 Allyl sorbate

Compound Image


2D Structure

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