| 2D Structure | |
| CID | 6544 |
| Target | AR , CYP1A2 , CYP2C19 , ESR1 , ESRRA , LOC116160065 , NR1I2 , NR1I3 , RARA , Rorc |
| IUPAC Name | 3,5,5-trimethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| InChI Key | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=O)CC(C1)(C)C |
| Isomeric SMILES | CC1=CC(=O)CC(C1)(C)C |
| Molecular Formula | C9H14O |
| Molecular Weight | 138.21 |
| synonyms | ['ISOPHORONE', '78-59-1', '3,5,5-Trimethylcyclohex-2-en-1-one', '3,5,5-Trimethyl-2-cyclohexen-1-one', '3,5,5-Trimethylcyclohex-2-enone', 'alpha-Isophorone', '2-Cyclohexen-1-one, 3,5,5-trimethyl-', '.alpha.-Isophorone', 'Caswell No. 506', 'FEMA No. 3553', 'CCRIS 1353', 'HSDB 619', 'ISOPHORONE, REAG', 'NSC 403657', 'a-Isophorone', 'UNII-2BR99VR6WA', 'EINECS 201-126-0', '2BR99VR6WA', '3,5,5-Trimethylcyclohexenone', 'EPA Pesticide Chemical Code 047401', 'BRN 1280721', 'ISOACETOPHORON', 'nchem.180-comp3', '3,5,5-Trimethylcyclohexen one', 'DTXSID8020759', 'CHEBI:34800', 'AI3-00046', 'ISOPHORONE [MI]', 'ISOPHORONE [FHFI]', 'ISOPHORONE [HSDB]', '1,5,5-Trimethyl-1-cyclohexen-3-one', 'NSC-403657', 'DTXCID40759', 'FEMA 3553', 'EC 201-126-0', '4-07-00-00165 (Beilstein Handbook Reference)', '3,5,5-trimethylcyclohex-2-ene-1-one', '1,1, 3-Trimethyl-3-cyclohexene-5-one', '3,5, 5-Trimethyl-2-cyclohexene-1-one', '1,3,3-TRIMETHYLCYLOHEXEN-5-ONE', '1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE', 'cyclohexane-1-one', 'Caswell no 506', '3,5,5-Trimethyl-2-cyclo-hexen-1-one', 'Isophorone (ACGIH:OSHA)', 'Pesticide Code: 047401', '3,5,5Trimethyl2cyclohexenone', '3,5,5Trimetil2cicloesen1one', '3,5,5Trimethyl2cyclohexen1on', '3,5,5Trimethyl2cyclohexen1one', '1,1,3Trimethyl3cyclohexene5one', '3,5,5-TRIMETHYL-2-', '2Cyclohexen1one, 3,5,5trimethyl', '3,3,5-Trimethyl-5-cyclohexen-1-one', '3,5,5-TRIMETHYL-5-CYCLOHEXEN-1-ONE', 'hjovhmdzyocnqw-uhfffaoysa-n', 'inchi=1/c9h14o/c1-7-4-8(10)6-9(2,3)5-7/h4h,5-6h2,1-3h', 'un8027', 'Isoacetophorone', 'Isoforone', 'Isooctopherone', 'Isoforon', 'Izoforon', 'Isophoron', '.alpha.-Isophoron', '1,1,3-Trimethyl-3-cyclohexene-5-one', '3,5,5-Trimethyl-2-cyclohexenone', 'NCI-C55618', '3,5,5-Trimethyl-2-cyclohexen-1-on', '3,5,5-Trimetil-2-cicloesen-1-one', 'Isophorone, 97%', '3,5,5-Trimethyl-2-cyclohexene-1-one', 'NSC4881', '3,5,5-Trimethylcyclohexen-2-one-1', '3,3,5-Trimethyl-2-cyclohexen-1-one', 'Izoforon [Polish]', '3,5-Trimethyl-2-cyclohexenone', 'Isoforone [Italian]', '3,5-Trimetil-2-cicloesen-1-one', '3,5-Trimethyl-2-cyclohexen-1-one', '1,3-Trimethyl-3-cyclohexene-5-one', '3,5-Trimethyl-2-cyclohexene-1-one', 'WLN: L6V BUTJ C1 D1 D1', '2-Cyclohexen-1-one,5,5-trimethyl-', 'CAS-78-59-1', '3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH)', 'alpha -isophoron', 'alpha -isophorone', '3,5,5-Trimetil-2-cicloesen-1-one [Italian]', 'MFCD00001584', '3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch]', 'SCHEMBL22522', 'Isophorone, >=97%, FG', 'BIDD:ER0627', 'Isophorone, analytical standard', 'CHEMBL1882894', '3,5,5-trimethyl-cyclohex-2-enone', 'HY-Y0932', 'NSC-4881', 'Tox21_202312', 'Tox21_300050', 'BBL027346', 'NSC403657', 's2998', 'STK801792', 'AKOS000120392', 'AKOS025243269', '3,5,5-trimethylcyclohexa-2-en-1-one', '3,3,5-trimethyl-cyclohex-5-en-1-one', '3,5,5-trimethyl-cyclohex-2-en-1-one', 'NCGC00164006-01', 'NCGC00164006-02', 'NCGC00164006-03', 'NCGC00254115-01', 'NCGC00259861-01', '3,3,5-trimethyl-cyclohex-5 -en-1-one', 'AC-10580', 'DA-64558', 'FI180271', 'VS-08530', 'Isophorone, Vetec(TM) reagent grade, 97%', 'CS-0015924', 'I0151', 'NS00005755', 'EN300-20384', 'D72515', 'Q415519', 'F0001-2053', 'Z104477948'] |
From Pubchem