AromaDb: A Database of Plant's Aroma Molecules

4-Methylguaiacol Details

: IUPAC Name
2-methoxy-4-methylphenol
:Chemical Class
Alcohol
:CAS Registry Number
93-51-6
:Description

:Fragrance Type
vanilla sweet

Physical and Chemical properties

PUBCHEM ID7144
Molecular Weight (mg/mol)138.164
Molecular FormulaC8H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name2-methoxy-4-methylphenol
Canonical SMILESCOc1cc(C)ccc1O
PUBCHEM IUPAC INCHIKEYPETRWTHZSKVLRE-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.601

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA29.5
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.057
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.13155 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 93-51-6 ALB Homo sapiens creosol binds to ALB protein affects^binding 11334365
2 93-51-6 ALB Homo sapiens creosol binds to ALB protein affects^binding 11334365
3 93-51-6 CD86 Homo sapiens creosol results in increased expression of CD86 protein increases^expression 21742781
4 93-51-6 CD86 Homo sapiens creosol results in increased expression of CD86 protein increases^expression 21742781
5 93-51-6 PTGS2 Mus musculus creosol inhibits the reaction [Lipopolysaccharides results in increased expression of PTGS2 mRNA] decreases^reaction|increases^expression 16101137
6 93-51-6 PTGS2 Mus musculus creosol inhibits the reaction [Lipopolysaccharides results in increased expression of PTGS2 mRNA] decreases^reaction|increases^expression 16101137
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 93-51-6 4-Methylguaiacol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Custard apple Annona reticulata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)