Chemical Name - Butyl Benzoate
Mol Weight - 178.23
Smiles - CCCCOC(c1ccccc1)=O
Mol Weight - 178.23
Smiles - CCCCOC(c1ccccc1)=O
| Property Value | |
| Mol Name | Butyl Benzoate |
| Molweight | 178.23 |
| Monoisotopic Mass | 178.09938 |
| Clogp | 2.8877 |
| Clogs | -2.597 |
| H Acceptors | 2 |
| Total Surface Area | 154.55 |
| Relative Psa | 0.14908 |
| Polar Surface Area | 26.3 |
| Druglikeness | -6.4287 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.76923 |
| Molecular Flexibility | 0.49529 |
| Molecular Complexity | 0.52258 |
| Fragments | 1 |
| Non H Atoms | 13 |
| Non Ch Atoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bonds | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 5 |
| Symmetric Atoms | 2 |
| Smiles | CCCCOC(c1ccccc1)=O |
| InChIKey | InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| InChI | XSIFPSYPOVKYCO-UHFFFAOYSA-N |
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1 - Butyl Benzoate
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