alpha,alpha-Dimethylbenzyl isobutyrate Details
:
IUPAC Name
NA
:Chemical Class
:CAS Registry Number
7774-60-9
:Description
:Fragrance Type
Fruity aroma??????
Physical and Chemical properties
| PUBCHEM ID | 11830590 |
| Molecular Weight (g/mol) | 206.287 |
| Molecular Formula | C13H18O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| IUPAC Name | |
| Canonical SMILES | CC(C)C(=O)OC(C)(C)c1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | LQOHUFIIIKBPQC-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.903 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 54.37 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.316 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.57201 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 7774-60-9 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 7774-60-9 | alpha,alpha-Dimethylbenzyl isobutyrate |
Compound Image
2D Structure
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