| Pubchem ID | 61447 |
|---|---|
| CAS | 10031-86-4 |
| IUPAC name | 1-phenylpropyl butanoate |
| Synonyms | 1-Phenylpropyl butyrate|1-Phenylpropyl butanoate|Butanoic acid, 1-phenylpropyl ester|alpha-Ethylbenzyl butyrate|alpha-Phenylpropyl butyrate|1-Phenyl-1-propyl butyrate|Ethyl phenyl carbinyl butyrate|Butyric acid, alpha-ethylbenzyl ester|FEMA No. 2424 |
| Categories | Flavor enhancer |
| SMILES | CCCC(=O)OC(CC)C1=CC=CC=C1 |
| InCheykey | InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 206.285 | 0 | 2 | 6 | 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 | Slightly Soluble | Binder | High | 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 | Irritant | Non-Irritant | Degradable |