AromaDb: A Database of Plant's Aroma Molecules

1,1-Diisobutoxy-2-phenylethane Details

: IUPAC Name
Phenylacetaldehydediisobutylacetal
:Chemical Class
Alkane
:CAS Registry Number
68345-22-2
:Description

:Fragrance Type
sweet floral

Physical and Chemical properties

PUBCHEM ID71544
Molecular Weight (mg/mol)250.384
Molecular FormulaC16H26O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
IUPAC NamePhenylacetaldehydediisobutylacetal
Canonical SMILESCC(C)COC(Cc1ccccc1)OCC(C)C
PUBCHEM IUPAC INCHIKEYIORFKGJOBOCHPX-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-3.019

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.69
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.148
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 LD504.30462
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 68345-22-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 68345-22-2 1,1-Diisobutoxy-2-phenylethane

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures