ID3
Summary
| Name: | (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one |
| Synonyms: | beta-ionone |
| Formula: | C13 H20 O |
| Formal charge: | 0 |
| Formula weight: | 192.297 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one |
| OpenEye OEToolkits | 1.7.0 | (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C\C1=C(C)CCCC1(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)/C=C/C1=C(C)CCCC1(C)C |
| SMILES | CACTVS | 3.370 | CC(=O)C=CC1=C(C)CCCC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(C(CCC1)(C)C)/C=C/C(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(CCC1)(C)C)C=CC(=O)C |
| InChI | InChI | 1.03 | 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+ |
| InChIKey | InChI | 1.03 | PSQYTAPXSHCGMF-BQYQJAHWSA-N |
