p-Cresyl isovalerate Details
: IUPAC Name
p-Tolyl3-methylbutyrate
:Chemical Class
:CAS Registry Number
55066-56-3
:Description
:Fragrance Type
herbaceous
Physical and Chemical properties
| PUBCHEM ID | 62092 |
| Molecular Weight (mg/mol) | 192.26 |
| Molecular Formula | C12H16O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | p-Tolyl3-methylbutyrate |
| Canonical SMILES | Cc1ccc(OC(=O)CC(C)C)cc1 |
| PUBCHEM IUPAC INCHIKEY | MVDPTWHTUYDLTL-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.032 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.458 |
| 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 | 1.15356 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
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 | 55066-56-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 55066-56-3 | p-Cresyl isovalerate |
Compound Image
2D Structure
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