3-Methoxycinnamaldehyde Details
:
IUPAC Name
(E)-3-(3-methoxyphenyl)prop-2-enal
:Chemical Class
Aldehyde
:CAS Registry Number
:Description
:Fragrance Type
Flower
Physical and Chemical properties
| PUBCHEM ID | 5373819 |
| Molecular Weight (g/mol) | 162.185 |
| Molecular Formula | C10H10O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (E)-3-(3-methoxyphenyl)prop-2-enal |
| Canonical SMILES | COc1cccc(/C=C/C=O)c1 |
| PUBCHEM IUPAC INCHIKEY | XHYAQFCRAQUBTD-HWKANZROSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.387 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.933 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 2.925 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | TRPA1,ALDH9A1,MAPK8,MAPK1,MAPK14,NFE2L2,AKR1A1,CDH1,HMOX1,TRPM8,HPRT1,PRDX5,CCNB1,BIRC3,XIAP,TP53,GCLM,SOD1,TLR2,GSTA2,BIRC2,TNF,DIABLO |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| 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 | 3-Methoxycinnamaldehyde |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | French basil, Indian basil, Sweet basil | CIM-Sharada | Ocimum basilicum CIM-Sharada essential oil | |
| 2 | Hornem | Ocimum ciliatum essential oil | ||
| 3 | Kuth | Saussurea lappa essential oil |
Compound Image
2D Structure
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