AromaDb: A Database of Plant's Aroma Molecules

Digeranyl ether Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
31147-36-1
:Description

:Fragrance Type
Balsamic

Physical and Chemical properties

PUBCHEM ID6441535
Molecular Weight (mg/mol)290.492
Molecular FormulaC20H34O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC Name
Canonical SMILESC/C(C)=C/CC/C(C)=C/COC/C=C(C)/CC/C=C(C)/C
PUBCHEM IUPAC INCHIKEYXWRJRXQNOHXIOX-IWGRKNQJSA-N
Solubility Level1
Vapour Pressure-4.232

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level0
Absorption Level2
EXT PPB#Prediction1
AlogP986.634
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.55554
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 31147-36-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 31147-36-1 Digeranyl ether

Compound Image


2D Structure

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