A1H13
Summary
| Name: | 3,5,5-trimethylcyclohex-2-en-1-one |
| Synonyms: | Isophorone |
| Formula: | C9 H14 O |
| Formal charge: | 0 |
| Formula weight: | 138.207 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3,5,5-trimethylcyclohex-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| InChIKey | InChI | 1.06 | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=O)CC(C)(C)C1 |
| SMILES | CACTVS | 3.385 | CC1=CC(=O)CC(C)(C)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=O)CC(C1)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=O)CC(C1)(C)C |
