| 2D Structure | |
| CID | 638014 |
| Target | ACHE , CYP2C19 , CYP3A4 , GLI3 , NR1I2 |
| IUPAC Name | (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| InChI | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ |
| InChI Key | PSQYTAPXSHCGMF-BQYQJAHWSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)C=CC(=O)C |
| Isomeric SMILES | CC1=C(C(CCC1)(C)C)/C=C/C(=O)C |
| Molecular Formula | C13H20O |
| Molecular Weight | 192.30 |
| synonyms | ['BETA-IONONE', '79-77-6', '(E)-beta-Ionone', 'trans-beta-Ionone', '4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one', '(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one', 'beta-E-Ionone', 'beta-Cyclocitrylideneacetone', 'FEMA No. 2595', 'CCRIS 6249', 'NSC 402758', 'beta-Ionon', 'UNII-A7NRR1HLH6', 'A7NRR1HLH6', 'EINECS 238-969-9', 'CCRIS 4289', 'beta-Ionone (trans)', 'DTXSID4021769', 'CHEBI:32325', 'EINECS 201-224-3', '(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one', 'NSC-46137', '9-apo-beta-caroten-9-one', 'NSC-402758', '3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-', 'BRN 1909544', 'AI3-25073', 'DTXCID901769', '4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one', 'HSDB 8269', 'EC 201-224-3', 'EC 238-969-9', '2-07-00-00140 (Beilstein Handbook Reference)', 'trans-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one', '[E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one', 'Ionone, beta-', 'BETA-CYCLOCITRYLIDENACETONE', '238-969-9', '14901-07-6', '4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one', 'b-ionone', '(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one', '.beta.-Ionone', '4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one', '3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-', '(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one', 'MFCD00001549', 'Ionone, .beta.-', 'trans-.beta.-Ionone', '(E)-|A-Ionone', 'IONONE, BETA', '3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-', 'EINECS 288-959-3', '.beta.-Cyclocitrylideneacetone', '.beta.-Ionene', 'NSC46137', '85949-43-5', '4-(2,6,6-Trimethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one', 'ss-Ionone', 'CAS-79-77-6', 'WLN: L6UTJ A1U1V1 B1 F1 F1', 'beta-Ionone, synthetic', '(E)-.beta.-Ionone', '4-(2,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one', '3-Buten-2-one,6,6-trimethyl-1-cyclohexen-1-yl)-', '4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one', '4-(2,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one', 'DTXSID9025451', 'beta ionone', 'beta -ionone', 'beta -E-ionone', '|A-Jonone', 'Trans-beta -ionone', '(E)-beta -ionone', 'beta-Ionone, 96%', '|A-Ionone (Standard)', 'BETA-IONONE [FCC]', '(3E)-BETA-IONONE', '.beta.-Ionone isomer # 1', '.beta.-Ionone isomer # 2', 'SCHEMBL23953', '.BETA.-IONONE [MI]', '.BETA.-IONONE [FHFI]', 'US9144538, beta-Ionone', 'CHEMBL559945', 'beta-Ionone, analytical standard', 'DTXCID3027952', 'US9138393, ?-Ionone', 'FEMA 2595', 'BDBM181139', 'AAA07977', 'HY-W015084A', 'HY-W015084R', 'Tox21_201454', 'Tox21_300709', 'Tox21_302862', 'BBL009828', 'NSC402758', 'STK801279', 'beta-Ionone, natural, >=85%, FG', 'AKOS000121023', 'CS-W015800', 'HY-W015084', 'beta-Ionone, purum, >=95.0% (GC)', 'NCGC00248145-01', 'NCGC00248145-02', 'NCGC00256534-01', 'NCGC00257517-01', 'NCGC00259005-01', 'AS-68699', 'VS-02204', 'beta-Ionone, natural (US), >=85%, FG', 'CAS-14901-07-6', 'CS-0149266', 'NS00001727', 'EN300-18432', 'D70747', 'EN300-755077', 'F81525', 'beta-Ionone, predominantly trans, >=97%, FCC, FG', 'Q27114873', '4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one', 'F0451-1336', '(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-but-3-en-2-one', '(E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one', '4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one', '(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one', '4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-(E)-3-Buten-2-one', '(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl) but-3-en-2-one', '3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)', 'InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7'] |
From Pubchem