AromaDb: A Database of Plant's Aroma Molecules

1,1-Diethoxy-3,7-dimethyl-7-octanol Details

: IUPAC Name
Hydroxycitronellaldiethylacetal
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID5463911
Molecular Weight (mg/mol)246.394
Molecular FormulaC14H30O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC NameHydroxycitronellaldiethylacetal
Canonical SMILESCCOC(CC(C)CCCC(C)(C)O)OCC
PUBCHEM IUPAC INCHIKEYXOJDKWNFMFCXNE-GFCCVEGCSA-N
Solubility Level3
Vapour Pressure-3.119

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.864
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 LD507.81695
Ocular IrritancyNone
Hepatotoxic#Prediction1
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1,1-Diethoxy-3,7-dimethyl-7-octanol

Compound Image


2D Structure

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