AromaDb: A Database of Plant's Aroma Molecules

Baimuxinal Details

: IUPAC Name
3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID135215
Molecular Weight (mg/mol)236.34986
Molecular FormulaC15H24O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde
Canonical SMILESCC1CC/C=C(C=O)C12CCC(C(C)(C)O)C2
PUBCHEM IUPAC INCHIKEYOKBGEROEGQDLFK-UHFFFAOYSA-N
Solubility Level
Vapour Pressure-4.151

Absorption and Metabolism information

XLOGP3 AA2.9
CACTVS TPSA37.3 A^2
BBB Level
Absorption Level
EXT PPB#Prediction
AlogP98
EXT CYP2D6#Prediction

Toxicological Information

Mouse Female FDA
Mouse Male FDA
Rat Female FDA
Rat Male FDA
Ames Prediction
Developmental / Reproductive Toxicity
Rat Oral LD50
Ocular Irritancy
Hepatotoxic#Prediction
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Hazard(s) Identification

Physical hazardsnot classified
Health hazards
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)

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Agarwood plant Aquilaria sinensis essential oil

Compound Image


2D Structure

Download




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