| Phytochemical Name : Methyl isovalerate |
| PCNDIDM0106 |
| Pubchem CID : 11160 |
| Molecular formula: C6H12O2 |
| Canonical SMILES : CC(C)CC(=O)OC |
Synonymes : Methyl isovalerate|Methyl 3-methylbutanoate|556-24-1|Methyl isopentanoate|Methyl 3-methylbutyrate|Isovaleric acid, methyl ester|Butanoic acid, 3-methyl-, methyl ester|Methyl isovalerianate|FEMA No. 2753|3-Methylbutanoic acid methyl ester|Methyl isovalerate (natural)|EINECS 209-117-3|UN2400|BRN 1699922|Isovaleric Acid Methyl Ester|isopentanoic acid methyl ester|UNII-QPS4788198|3-methyl-butanoic acid methyl ester|QPS4788198|Methyl isovalerate [UN2400] [Flammable liquid]|4-02-00-00897 (Beilstein Handbook Reference)|Methyl iso-valerate|methyl 3-methyl butanoate|Isovaleric acid-methyl ester|3-Methylbutanoic acid methyl|SCHEMBL112862|METHYL ISOVALERATE [MI]|DTXSID5060300|METHYL ISOVALERATE [FCC]|CHEBI:89832|FEMA 2753|METHYL ISOVALERATE [FHFI]|Methyl isovalerate, >=99%, FG|3-methyl-butyric acid methyl ester|BBL011395|LMFA07010950|MFCD00042866|NA2400|STL146498|AKOS005721109|LS-2937|Methyl isovalerate, >=98.0% (GC)|Methyl isovalerate, analytical standard|UN 2400|AS-40996|FT-0627534|I0198|EN300-220515|Methyl isovalerate [UN2400] [Flammable liquid]|Q27162017 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.130 |
| Log Po/w (XLOGP3) : 1.820 |
| Log Po/w (WLOGP) : 1.210 |
| Log Po/w (MLOGP) : 1.270 |
| Log Po/w (SILICOS-IT) : 0.910 |
| Consensus Log Po/w : 1.470 |