AromaDb: A Database of Plant's Aroma Molecules

Benzyl butyl ether Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
588-67-0
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID61134
Molecular Weight (mg/mol)164.249
Molecular FormulaC11H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCCCCOCc1ccccc1
PUBCHEM IUPAC INCHIKEYMAYUYFCAPVDYBQ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.011

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.962
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.2917
Ocular IrritancyNone
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
1 588-67-0
2 588-67-0
3 588-67-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 588-67-0 Benzyl butyl ether

Compound Image


2D Structure

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