AromaDb: A Database of Plant's Aroma Molecules

Acetaldehyde butyl phenethyl acetal Details

: IUPAC Name
2-(1-butoxyethoxy)ethylbenzene
:Chemical Class
:CAS Registry Number
64577-91-9
:Description

:Fragrance Type
leafy aroma

Physical and Chemical properties

PUBCHEM ID62876
Molecular Weight (mg/mol)222.33
Molecular FormulaC14H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC Name2-(1-butoxyethoxy)ethylbenzene
Canonical SMILESCCCCOC(C)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEYJBEADRDKGADTFN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.313
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD509.00654
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 64577-91-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 64577-91-9 Acetaldehyde butyl phenethyl acetal

Compound Image


2D Structure

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