| Phytochemical Name : alpha-Thujone |
| PCNDIDA0109 |
| Pubchem CID : 261491 |
| Molecular formula: C10H16O |
| Canonical SMILES : CC1C2CC2(CC1=O)C(C)C |
Synonymes : alpha-Thujone|546-80-5|alpha-(-)-Thujone|(-)-alpha-thujone|THUJONE|Thujon|l-Thujone|(-)-3-Isothujone|(-)-3-thujanone|Absinthol|dl-Thujone|3-Thujanone, (-)-|(+-)-Isothujone|racemic 3-Isothujone|UNII-R0SQ9G0DU5|EINECS 208-912-2|NSC 93742|BRN 4660369|CCRIS 8582|CHEBI:9577|(1S,4R,5R)-thujan-3-one|(1S,4R,5R)-(-)-3-thujanone|3-Thujanone, (+-)-|Isothujone, (-)-|R0SQ9G0DU5|3-Thujanone, (1S,4R,5R)-(-)-|59573-80-7|DTXSID3026148|Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-|(-)-Thujone|(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one|(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one|.alpha.-Thujone|Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-|Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-|86HK1QRJ4K|CHEBI:50040|(1S,4R,5R)-1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one|(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one|NSC-93742|L-alpha-Thujone|(1S-(1alpha,4alpha,5alpha))-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-one|[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one|MFCD00001313|(-)-trans-Thujone|(-)-a-Thujone|ALFA-THUJONE|(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one|(-)- alpha -Thujone|(-)-alpha,beta-Thujone|a-(-)-THUJONE|D0TV0V|THUJONE, .ALPHA.-|MLS001065588|SCHEMBL122447|.ALPHA.-THUJONE [MI]|DTXCID206148|GTPL5344|CHEMBL1444078|HMS3039B05|(1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one|(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one|Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1.alpha.,4.alpha.,5.alpha.)]-|Tox21_200868|(-)-Thujone ((-)-alpha-Thujone)|(1S,4R,5R)- 3-THUJANONE|AKOS040759330|LMPR0102120019|LS-2152|NCGC00091438-01|NCGC00091438-02|NCGC00164360-01|NCGC00258422-01|CAS-546-80-5|MS-22862|SMR000568469|(-)-alpha-Thujone, >=96.0% (GC)|HY-121618|LS-153761|CS-0082886|C09906|Q421838|1 - isopropyl - 4 - methylbicyclo(3.1.0)hexan - 3 - one|(-)-alpha-Thujone, (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one|BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,5R)-|Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S-(1alpha,4alpha,5alpha))-|Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1?,4?,5?)]-|Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)- (9CI)|Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1.alpha.,4.alpha.,5.alpha.)-(.+.)- |
| Structure | |
| 3D structure | 2D structure |
![]() |
| Log Po/w (iLOGP) : 2.270 |
| Log Po/w (XLOGP3) : 2.270 |
| Log Po/w (WLOGP) : 2.260 |
| Log Po/w (MLOGP) : 2.300 |
| Log Po/w (SILICOS-IT) : 2.630 |
| Consensus Log Po/w : 2.350 |

