| Phytochemical Name : beta-Irone |
| PCNDIDB0083 |
| Pubchem CID : 5375215 |
| Molecular formula: C14H22O |
| Canonical SMILES : CC1CCC(=C(C1(C)C)C=CC(=O)C)C |
Synonymes : beta-Irone|6-Methyl-.beta.-ionone|.beta.-Irone|79-70-9|W8NW93JQ9H|beta-Irone [MI]|3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-|6-Methyl-beta-ionone|(+/-)-beta-irone|beta-Ionone, 6-methyl-|BETA-N-METHYLIONONE|UNII-W8NW93JQ9H|beta-Irone, (+/-)-|.beta.-Ionone, 6-methyl-|4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one|EINECS 201-220-1|4-(2,5,6,6-Tetramethyl-1-cyclohexenyl)but-3-en-2-one|4-(2,5,6,6-Tetramehtyl-1-cyclohexenyl)-3-buten-2-one|3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-, (3E)-|72074-84-1|2-Methyl-.beta.-ionone|.BETA.-IRONE [MI]|SCHEMBL873116|DTXSID70861640|(+/-)-.BETA.-IRONE|.BETA.-IRONE, (+/-)-|Q27292468|4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one|(E)-4-(2,5,6,6-tetramethylcyclohex-1-enyl)but-3-en-2-one|4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-3-buten-2-on|4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one #|(E)-4-(2alpha,5,6,6-Tetramethyl-1-cyclohexene-1-yl)-3-butene-2-one|4 - (2,5,6,6 - tetramethyl - 1 - cyclohexen - 1 - yl) - 3 - buten - 2 - one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.890 |
| Log Po/w (XLOGP3) : 3.170 |
| Log Po/w (WLOGP) : 3.900 |
| Log Po/w (MLOGP) : 3.210 |
| Log Po/w (SILICOS-IT) : 3.910 |
| Consensus Log Po/w : 3.420 |