A1IUB
Summary
| Name: | alpha-ionone |
| Synonyms: | (~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Formula: | C13 H20 O |
| Formal charge: | 0 |
| Formula weight: | 192.297 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | UZFLPKAIBPNNCA-GUOLPTJISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)\C=C\[C@H]1C(=CCCC1(C)C)C |
| SMILES | CACTVS | 3.385 | CC(=O)C=C[CH]1C(=CCCC1(C)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CCCC(C1/C=C/C(=O)C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CCCC(C1C=CC(=O)C)(C)C |
