| Phytochemical Name : Isobutyl benzoate |
| PCNDIDI0048 |
| Pubchem CID : 61048 |
| Molecular formula: C11H14O2 |
| Canonical SMILES : CC(C)COC(=O)C1=CC=CC=C1 |
Synonymes : Isobutyl benzoate|120-50-3|2-Methylpropyl benzoate|Benzoic acid, isobutyl ester|BENZOIC ACID, 2-METHYLPROPYL ESTER|FEMA No. 2185|Benzoic Acid Isobutyl Ester|Isobutyl benzoate (natural)|KQ6XZ9WJII|UNII-KQ6XZ9WJII|NSC 6580|EINECS 204-401-3|BRN 2045961|AI3-01267|DTXSID6047074|CHEBI:87500|2-Methylpropyl Ester Benzoic Acid|NSC-6580|Benzoic acid-(2-methylpropyl) ester|Benzoic acid, isobutyl ester (6CI,7CI,8CI)|iso-butyl benzoate|Benzoic acid isobutyl|Isobutyl benzoate, 99%|Isobutyl benzoate, >=98%|SCHEMBL298176|(2-methyl-1-propyl) benzoate|BENZOATE, 2-METHYLPROPYL|Benzoic acid-2methylpropyl ester|CHEMBL2260714|DTXCID4027074|ISOBUTYL BENZOATE [FHFI]|ISOBUTYL BENZOATE [INCI]|FEMA 2185|NSC6580|BENZOIC ACID ISO-BUTYL ESTER|Tox21_302327|MFCD00048344|AKOS015889452|benzoic acid, 2,2-dimethylethyl ester|LS-2848|BENZOIC ACID 2-METHYLPROPYL ESTER|NCGC00256173-01|AS-61775|CAS-120-50-3|B0072|CS-0187444|FT-0622711|E77891|4-(N-PROPYLAMINOCARBONYL)PHENYLBORONICACID|J-004354|Q27159676 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.650 |
| Log Po/w (XLOGP3) : 3.600 |
| Log Po/w (WLOGP) : 2.500 |
| Log Po/w (MLOGP) : 2.840 |
| Log Po/w (SILICOS-IT) : 2.580 |
| Consensus Log Po/w : 2.830 |