AromaDb: A Database of Plant's Aroma Molecules

Caprylene Details

: IUPAC Name
1-Octene
:Chemical Class
:CAS Registry Number
111-66-0
:Description

:Fragrance Type
petroleum-like aroma??

Physical and Chemical properties

PUBCHEM ID8125
Molecular Weight (mg/mol)112.216
Molecular FormulaC8H16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name1-Octene
Canonical SMILESC=CCCCCCC
PUBCHEM IUPAC INCHIKEYKWKAKUADMBZCLK-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.63
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.40971
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
1 111-66-0 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-66-0 Caprylene

Compound Image


2D Structure

Download




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