AromaDb: A Database of Plant's Aroma Molecules

Guaia-6,9-Diene Details

: IUPAC Name
1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
:Chemical Class
Alkene
:CAS Registry Number
:Description

:Fragrance Type
spice

Physical and Chemical properties

PUBCHEM ID6427475
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Name1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
Canonical SMILESC/C1=C/C/C(C(C)C)=CC2C(C)CCC12
PUBCHEM IUPAC INCHIKEYRCMUGHFHXFHKNW-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-1.952

Absorption and Metabolism information

XLOGP3 AA4.3
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.744
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.629192 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Guaia-6,9-Diene

Compound Image


2D Structure

Download




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