AromaDb: A Database of Plant's Aroma Molecules

Alpha-Guaiol Details

: IUPAC Name
2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID72607
Molecular Weight (mg/mol)222.366
Molecular FormulaC15H26O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
Canonical SMILESCC1CCC(C(C)(C)O)C/C2=C1/CCC2C
PUBCHEM IUPAC INCHIKEYTWVJWDMOZJXUID-UTUOFQBUSA-N
Solubility Level2
Vapour Pressure-3.3

Absorption and Metabolism information

XLOGP3 AA3.1
CACTVS TPSA20.2
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.905
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 LD500.631578 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 Alpha-Guaiol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Holy basil Ocimum tenuiflorum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)