| Phytochemical Name : Isopentyl benzoate |
| PCNDIDI0096 |
| Pubchem CID : 7193 |
| Molecular formula: C12H16O2 |
| Canonical SMILES : CC(C)CCOC(=O)C1=CC=CC=C1 |
Synonymes : Isoamyl benzoate|Isopentyl benzoate|94-46-2|3-Methylbutyl benzoate|Benzoic acid isoamyl ester|Isopentyl alcohol, benzoate|1-Butanol, 3-methyl-, benzoate|1-(3-Methyl)butyl benzoate|BENZOIC ACID, ISOPENTYL ESTER|Isoamylbenzoate|3-Methyl-1-butyl benzoate|Benzoic acid, 1-(3-methyl)butyl ester|FEMA No. 2058|Isoamyl-benzoate|Benzoic acid, 3-methylbutyl ester|Isoamyl benzoate (natural)|NSC 9284|benzoic acid 3-methylbutyl ester|1-Butanol, 3-methyl-, 1-benzoate|EINECS 202-334-4|BRN 1946447|UNII-0AY72CK43K|AI3-01966|0AY72CK43K|DTXSID8047185|NSC-9284|Isopentyl alcohol, benzoate (6CI,8CI)|Isoamyl=benzoate|so-Amyl benzoate|iso-amyl benzoate|2-Dimethylaminoethylbenzoate (DMB)|1-Butanol, benzoate|ISOAMYL BENZOATE [MI]|SCHEMBL132524|WLN: 1Y1&2OVR|ISOAMYL BENZOATE [FCC]|ISOAMYL BENZOATE [FHFI]|3-Methyl-1-butanol 1-benzoate|CHEMBL2260711|DTXCID6027185|FEMA 2058|NSC9284|CHEBI:179910|1-Butanol, 3-methyl-,1-benzoate|Benzoic acid-(3-methylbutyl) ester|Tox21_302461|BBL011533|MFCD00026515|STL146651|AKOS005720808|Isoamyl benzoate, >=98%, FCC, FG|LS-2838|CAS-94-46-2|NCGC00256869-01|AC-18094|AS-57016|B0071|CS-0154227|FT-0627319|BENZOIC ACID 1-(3-METHYL)BUTYL ESTER|E75850|A844963|Q27236554|54846-63-8 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.890 |
| Log Po/w (XLOGP3) : 4.150 |
| Log Po/w (WLOGP) : 2.890 |
| Log Po/w (MLOGP) : 3.130 |
| Log Po/w (SILICOS-IT) : 2.950 |
| Consensus Log Po/w : 3.200 |