| Phytochemical Name : 2,6,6-Trimethyl-2-cyclohexene-1,4-dione |
| PCNDIDOT0539 |
| Pubchem CID : 62374 |
| Molecular formula: C9H12O2 |
| Canonical SMILES : CC1=CC(=O)CC(C1=O)(C)C |
Synonymes : 1125-21-9|Ketoisophorone|2,6,6-Trimethyl-2-cyclohexene-1,4-dione|4-Oxoisophorone|2,6,6-Trimethylcyclohex-2-ene-1,4-dione|4-Ketoisophorone|Oxopholone|keto-Isophorone|Oxophorone|6-Oxoisophorone|2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-|4-Oxo-alpha-isophorone|FEMA No. 3421|Oxoisophorone|3,5,5-Trimethyl-2-cyclohexene-1,4-dione|2,6,6-Trimethyl-2-cyclohexen-1,4-dione|EINECS 214-406-2|UNII-72WY3KLB5R|72WY3KLB5R|DTXSID9021685|MFCD00043119|3,5,5-Trimethylcyclohex-2-en-1,4-dione|3,5,5-trimethylcyclohex-2-ene-1,4-dione|2-Cyclohexen-1,4-dione, 2,6,6-trimethyl|EC 214-406-2|4-Oxo-.alpha.-isophorone|SCHEMBL444616|DTXCID701685|FEMA 3421|4-Oxoisophorone, >=98%, FG|CHEBI:179251|Tox21_201193|BBL027987|s3991|STK801843|AKOS005622552|CCG-266233|NCGC00248952-01|NCGC00258745-01|AS-14431|SY049954|2,2,6-trimethylcyclohex-2-en-1,4-dione|2,6,6-trimethylcyclohex-2-en-1,4-dione|2,6,6-trimethylcyclohex-2-ene-1,4-dion|CAS-1125-21-9|HY-107832|LS-178762|2,2,6-Trimethyl-cyclohex-5-en-1,4-dione|2,6,6-trimethyl-cyclohex-2-ene-1,4-dione|2-cyclohexene-1,4-dione, 2,6,6-trimethyl|3,5,5-trimethyl-cyclohex-2-en-1,4-dione|CS-0030708|FT-0610509|K0034|KETO-IOSOPHORONE, TRIME-CYCLOHEXENDIONE|EN300-198525|F12784|2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 98%|A894577|Q1490748|W-108647|2,6,6 - trimethylcyclohex - 2 - ene - 1,4 - dione|CYCLOHEX-2-ENE-1,4-DIONE, 2,6,6-TRIMETHYL-|Z1255438584|2,2,6-Trimethyl-2-cyclohexene-1,4-dione (cetoisophorone)|2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone)|2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE [FHFI]|2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone)|2,6,6-Trimethyl-2-cyclohexene-1,4-dione, analytical standard |
| Structure | |
| 3D structure | 2D structure |
![]() |
| Log Po/w (iLOGP) : 1.730 |
| Log Po/w (XLOGP3) : 1.000 |
| Log Po/w (WLOGP) : 1.500 |
| Log Po/w (MLOGP) : 0.870 |
| Log Po/w (SILICOS-IT) : 2.250 |
| Consensus Log Po/w : 1.470 |

