| Pubchem ID | 6874 |
|---|---|
| CAS | 87-20-7 |
| IUPAC name | 3-methylbutyl 2-hydroxybenzoate |
| Synonyms | Isopentyl 2-Hydroxybenzoate|Isopentyl salicylate|Isoamyl o-hydroxybenzoate|3-Methylbutyl salicylate|3-Methylbutyl 2-hydroxybenzoate|Benzoic acid, 2-hydroxy-, 3-methylbutyl ester|Salicylic acid, isopentyl ester|Isopentyl o-hydroxybenzoate|Isopentyl-2-hydroxyphenyl methanoate|Orchidee |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCOC(=O)C1=CC=CC=C1O |
| InCheykey | InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 208.257 | 1 | 3 | 5 | 46.5 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |