2,6-Di-Tert-Butylquinone Details
:
IUPAC Name
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
:Chemical Class
Alcohol
:CAS Registry Number
719-22-2
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 12867 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 220.307 |
| Molecular Formula | C14H20O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione |
| Canonical SMILES | CC(C)(C)c1cc(=O)cc(C(C)(C)C)c1=O |
| PUBCHEM IUPAC INCHIKEY | RDQSIADLBQFVMY-UHFFFAOYSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -2.638 |
Absorption and Metabolism information
| XLOGP3 AA | 3.4 |
| CACTVS TPSA | 34.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.409 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.06901 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 719-22-2 | 2,6-Di-Tert-Butylquinone |
Compound Image
2D Structure
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