Paraldehyde
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CAS Number 123-63-7
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Catalog Number io-2797
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Classification Ethers
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Molecular Weight 132.1600
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SMILES CC1OC(OC(O1)C)C
| Size | QTY | Notes | |
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Paraldehyde is a trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has a role as a sedative.
| 1 | PARALDEHYDE |
| 2 | 2,4,6-Trimethyl-1,3,5-trioxane |
| 3 | Paracetaldehyde |
| 4 | Paral |
| 5 | Acetaldehyde trimer |
| Molecular Formula | C6H12O3 |
|---|---|
| Canonical SMILES | CC1OC(OC(O1)C)C |
| Isomeric SMILES | CC1OC(OC(O1)C)C |
| Molecular Weight | 132.1600 |
| InChIKey | SQYNKIJPMDEDEG-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| XLogP | 0.7000 |
| ExactMass | 132.0786 |
| MonoisotopicMass | 132.0786 |
| TPSA | 27.7000 |
| Complexity | 63.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 0 |
| HeavyAtomCount | 9 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 15511 |
| PatentFamilyCount | 7583 |
| LiteratureCount | 3116 |
