(E)-Methyl Isoeugenol Details
:
IUPAC Name
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene
:Chemical Class
Alcohol
:CAS Registry Number
:Description
:Fragrance Type
clove-carnation
Physical and Chemical properties
| PUBCHEM ID | 1549045 |
| Molecular Weight (g/mol) | 178.228 |
| Molecular Formula | C11H14O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene |
| Canonical SMILES | C/C=C/c1ccc(OC)c(OC)c1 |
| PUBCHEM IUPAC INCHIKEY | NNWHUJCUHAELCL-PLNGDYQASA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.285 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 18.5 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.751 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 4.09496 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | UGT2B28,UGT2B17, DSPP, TRPV1, ALOX5, EPHX2, TYR, SOD1, XDH CAT, PTGS2, UGT2B15, TRPV3, MDH2, POR, CYP1B1, CYCS, CYP1A2, CYP1A1, EPHX1, CASP3, SOD2, ALOX12, E2F1 |
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 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | (E)-Methyl Isoeugenol |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | French basil, Indian basil, Sweet basil | Kusumohak | Ocimum basilicum Kusumohak essential oil | |
| 2 | Rajanigandha | Polianthes tuberosa essential oil | ||
| 3 | Hook | Cymbopogon microstachys essential oil | ||
| 4 | Citronella | Cymbopogon nardus essential oil | ||
| 5 | Sweet flag, Vach, Bhoja | CIM-Balya | Acorus calamus CIM-Balya essential oil | |
| 6 | Chikras | Chukrasia tabularis essential oil |
Compound Image
-Methyl Isoeugenol.png)
2D Structure
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