Benzyl 2,3-dimethylcrotonate Details
:
IUPAC Name
NA
:Chemical Class
:CAS Registry Number
7492-69-5
:Description
:Fragrance Type
herbaceous, fruity-spicy
Physical and Chemical properties
| PUBCHEM ID | 61402 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 204.271 |
| Molecular Formula | C13H16O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| IUPAC Name | |
| Canonical SMILES | C/C(C)=C(C)/C(=O)OCc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | LHDWSNQMWAZQPX-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.494 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.597 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 4.15589 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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) |
|---|---|---|---|---|---|
| 1 | 7492-69-5 | Benzyl 2,3-dimethylcrotonate |
Compound Image
2D Structure
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