AromaDb: A Database of Plant's Aroma Molecules

Butyl stearate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
123-95-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID31278
Molecular Weight (mg/mol)340.594
Molecular FormulaC22H44O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
IUPAC Name
Canonical SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC
PUBCHEM IUPAC INCHIKEYULBTUVJTXULMLP-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-6.497

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA13.14
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP988.859
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD5021.1624
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
1 123-95-5 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-95-5 Butyl stearate

Compound Image


2D Structure

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