A1IUA
Summary
| Name: | alpha-damascone |
| Synonyms: | (~{E})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-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})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | CRIGTVCBMUKRSL-PZBABLGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/C(=O)[C@@H]1C(=CCCC1(C)C)C |
| SMILES | CACTVS | 3.385 | CC=CC(=O)[CH]1C(=CCCC1(C)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C(=O)C1C(=CCCC1(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC(=O)C1C(=CCCC1(C)C)C |
