(E)-Anethole Details
:
IUPAC Name
1-methoxy-4-[(E)-prop-1-enyl]benzene
:Chemical Class
Alcohol
:CAS Registry Number
4180-23-8
:Description
:Fragrance Type
aniseed
Physical and Chemical properties
| PUBCHEM ID | 637563 |
| Molecular Weight (g/mol) | 148.202 |
| Molecular Formula | C10H12O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 1-methoxy-4-[(E)-prop-1-enyl]benzene |
| Canonical SMILES | C/C=C/c1ccc(OC)cc1 |
| PUBCHEM IUPAC INCHIKEY | RUVINXPYWBROJD-ONEGZZNKSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.339 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 9.2 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.767 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.80984 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | JUNMAOB |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 4180-23-8 | |||||
| 2 | 4180-23-8 | |||||
| 3 | 4180-23-8 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-microbial | 63 | 4180-23-8 | (E)-Anethole |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | American wild mint | Mentha essential canadensis essential oil | ||
| 2 | Fennel, Saunf | CIM-sujal | Foeniculum vulgare CIM-Sujal essential oil | |
| 3 | Roth | Limnophila rugosa essential oil | ||
| 4 | Lemon verbena | Aloysia citrodora essential oil | ||
| 5 | Dracocephalum moldavica | NA | ||
| 6 | Pitanga | Eugenia uniflora essential oil |
Compound Image
-Anethole.png)
2D Structure
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