2,4-Dimethoxy-1-(1-propenyl)benzene Details
:
IUPAC Name
2,4-dimethoxy-1-[(E)-prop-1-enyl]benzene
:Chemical Class
:CAS Registry Number
829-39-0
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 5314067 |
| CAS Registry Number | 829-39-0 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 178.23 |
| Molecular Formula | C11H14O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 2,4-dimethoxy-1-[(E)-prop-1-enyl]benzene |
| Canonical SMILES | C/C=C/C1=C(C=C(C=C1)OC)OC |
| PUBCHEM IUPAC INCHIKEY | SKWTXGMULLCOGN-SNAWJCMRSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.9 |
| CACTVS TPSA | 18.5 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | True |
| AlogP98 | 2.751 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.928062 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
benzene.png)
2D Structure
benze)
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