AromaDb: A Database of Plant's Aroma Molecules

Citronellyl Butyrate Details

: IUPAC Name
3,7-dimethyloct-6-enyl butanoate
:Chemical Class
Monoterpene
:CAS Registry Number
141-16-2
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID8835
Molecular Weight (mg/mol)226.355
Molecular FormulaC14H26O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
IUPAC Name3,7-dimethyloct-6-enyl butanoate
Canonical SMILESCCCC(=O)OCCC(C)CC/C=C(C)C
PUBCHEM IUPAC INCHIKEYXQPZQXTWYZAXAK-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA4.6
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.551
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 LD505.79713 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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
1 141-16-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 141-16-2 Citronellyl Butyrate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)