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 ID | 7144 |
| Molecular Weight (mg/mol) | 138.164 |
| Molecular Formula | C8H10O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 2-methoxy-4-methylphenol |
| Canonical SMILES | COc1cc(C)ccc1O |
| PUBCHEM IUPAC INCHIKEY | PETRWTHZSKVLRE-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.601 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 29.5 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.057 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.13155 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed 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 | Details | References (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 Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Custard apple | Annona reticulata essential oil |
Compound Image
2D Structure
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