AromaDb: A Database of Plant's Aroma Molecules

Crypton Details

: IUPAC Name
4-Isopropyl-2-cyclohexenone
:Chemical Class
:CAS Registry Number
2158-59-0
:Description

:Fragrance Type
minty herbaceous??

Physical and Chemical properties

PUBCHEM ID92780
Molecular Weight (mg/mol)138.211
Molecular FormulaC9H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name4-Isopropyl-2-cyclohexenone
Canonical SMILESCC(C)[C@@H]1/C=CC(=O)CC1
PUBCHEM IUPAC INCHIKEYAANMVENRNJYEMK-MRVPVSSYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.25
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.22967
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 2158-59-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2158-59-0 Crypton

Compound Image


2D Structure

Download




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