AromaDb: A Database of Plant's Aroma Molecules

3,7-Dimethyl-7-octen-1-yl isobutyrate Details

: IUPAC Name
Citronellylisobutyrate
:Chemical Class
Ester
:CAS Registry Number
:Description

:Fragrance Type
rosy-fruity aroma

Physical and Chemical properties

PUBCHEM ID61085
Molecular Weight (mg/mol)226.362
Molecular FormulaC14H26O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC NameCitronellylisobutyrate
Canonical SMILESC=C(C)CCC[C@@H](C)CCOC(=O)C(C)C
PUBCHEM IUPAC INCHIKEYKHCGLDOOFYZQKU-CYBMUJFWSA-N
Solubility Level2
Vapour Pressure-2.027

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.611
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5022.9938
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3,7-Dimethyl-7-octen-1-yl isobutyrate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)