| Pubchem ID | 8257 |
|---|---|
| CAS | 115-18-4 |
| IUPAC name | 2-methylbut-3-en-2-ol |
| Synonyms | 2-Methylbut-3-en-2-ol|Methylbutenol|3-Buten-2-ol, 2-methyl-|1,1-Dimethylallyl alcohol|3-Hydroxy-3-methyl-1-butene|3-Hydroxy-3-methylbutene|Vinyldimethylcarbinol|Dimethylvinylmethanol|Dimethylvinylcarbinol|isoprenyl alcohol |
| Categories | Flavor enhancer |
| SMILES | CC(C)(C=C)O |
| InCheykey | InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 86.134 | 1 | 1 | 1 | 20.2 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |