| Pubchem ID | 8052 |
|---|---|
| CAS | 110-45-2 |
| IUPAC name | 3-methylbutyl formate |
| Synonyms | 3-Methylbutyl formate|Isoamyl methanoate|Isopentyl methanoate|Isopentyl alcohol, formate|Formic acid, isopentyl ester|1-Butanol, 3-methyl-, formate|3-Methyl-1-butyl formate|FEMA No. 2069 |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCOC=O |
| InCheykey | InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 116.16 | 0 | 2 | 4 | 26.3 |
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 | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |