AromaDb: A Database of Plant's Aroma Molecules

Acetaldehyde diisoamyl acetal Details

: IUPAC Name
2-(4-hydroxyphenyl)-2,2-diisopentyloxy-acetaldehyde
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
fruity aroma??????

Physical and Chemical properties

PUBCHEM ID19892555
Molecular Weight (mg/mol)308.422
Molecular FormulaC18H28O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
IUPAC Name2-(4-hydroxyphenyl)-2,2-diisopentyloxy-acetaldehyde
Canonical SMILESCC(C)CCOC(C=O)(OCCC(C)C)c1ccc(O)cc1
PUBCHEM IUPAC INCHIKEYGSUITTNLJNGKAR-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA55.76
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP984.317
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD508.11042
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Acetaldehyde diisoamyl acetal

Compound Image


2D Structure

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