Isophorone
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CAS Number 78-59-1
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Catalog Number io-2538
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Classification Hydrocarbons
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Molecular Weight 138.2100
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SMILES CC1=CC(=O)CC(C1)(C)C
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Isophorone is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.
| 1 | ISOPHORONE |
| 2 | Isoacetophorone |
| 3 | 3,5,5-Trimethylcyclohex-2-en-1-one |
| 4 | Isoforone |
| 5 | Isooctopherone |
| Molecular Formula | C9H14O |
|---|---|
| Canonical SMILES | CC1=CC(=O)CC(C1)(C)C |
| Isomeric SMILES | CC1=CC(=O)CC(C1)(C)C |
| Molecular Weight | 138.2100 |
| InChIKey | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| XLogP | 1.6000 |
| ExactMass | 138.1045 |
| MonoisotopicMass | 138.1045 |
| TPSA | 17.1000 |
| Complexity | 187.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 10 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 108605 |
| PatentFamilyCount | 43416 |
| LiteratureCount | 933 |
