| Pubchem ID | 6557 |
|---|---|
| CAS | 9006-04-6 |
| IUPAC name | 2-methylbuta-1,3-diene |
| Synonyms | Isopentadiene|2-Methylbuta-1,3-diene|1,3-Butadiene, 2-methyl-|2-Methylbutadiene|2-Methyldivinyl|beta-Methylbivinyl|isopreno|isoterpene |
| Categories | Masticatory substance |
| SMILES | CC(=C)C=C |
| InCheykey | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 68.119 | 0 | 0 | 1 | 0.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Optimal Solubility | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |