| Phytochemical Name : Isobutyl isovalerate |
| PCNDIDI0050 |
| Pubchem CID : 11514 |
| Molecular formula: C9H18O2 |
| Canonical SMILES : CC(C)CC(=O)OCC(C)C |
Synonymes : ISOBUTYL ISOVALERATE|589-59-3|2-Methylpropyl 3-methylbutanoate|Isovaleric acid, isobutyl ester|Butanoic acid, 3-methyl-, 2-methylpropyl ester|2-Methylpropyl 3-methylbutyrate|2-Methylpropyl isovalerate|Isobutyl isopentanoate|Isobutyl 3-methylpropanoate|Isobutylisovalerate|Isovaleric Acid Isobutyl Ester|Isobutyl 3-methylbutanoate|Isobutyl isovalerate (natural)|FEMA No. 3369|NSC 6993|2-methylpropyl-3-methylbutyrate|EINECS 209-653-8|BRN 1702649|UNII-6VCJ0UB168|AI3-33586|6VCJ0UB168|NSC-6993|3-Methylbutanoic acid 2-methylpropyl ester|MFCD00048349|Butyl isovalerate, natural|SCHEMBL128660|DTXSID5060431|CHEBI:89086|FEMA 3369|ISOBUTYL ISOVALERATE [MI]|NSC6993|WLN: 1Y1&1VO1Y1&1|LMFA07010727|AKOS024437963|LS-2957|Isobutyl isovalerate, >=98.0% (GC)|2-METHYL PROPYL 3-METHYL BUTYRATE|CS-0199173|FT-0627360|I0197|2-METHYLPROPYL 3-METHYLBUTYRATE [FHFI]|E79207|2-METHYL PROPYL 3-METHYL BUTYRATE [FCC]|A869314|Isobutyl isovalerate, natural (US), >=99%, FG|Q27161264 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.830 |
| Log Po/w (XLOGP3) : 2.710 |
| Log Po/w (WLOGP) : 2.230 |
| Log Po/w (MLOGP) : 2.280 |
| Log Po/w (SILICOS-IT) : 2.010 |
| Consensus Log Po/w : 2.410 |