Identifiers & Physical Properties
| CAS No. | 827024-53-3 |
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| Molecular formula | C7H12O3S |
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| Average molar mass | 176.24 g/mol |
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| Monoisotopic mass | 176.05071541 g/mol |
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| SMILES | CCC(=O)OC(C)C(=O)SC |
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| InChIKey | VCLWCQBHEOFVMO-UHFFFAOYSA-N |
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| PubChem CID | 20831779 |
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| ChEBI | CHEBI:173480 |
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Chemical & Physical Properties
| XLogP | 1.4 |
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| Topological polar surface area | 68.7 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 5 |
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| Heavy atoms | 11 |
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| Formal charge | 0 |
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| Complexity | 156 |
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| Density | 1.096-1.100 (20 °C) |
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| Solubility | slightly soluble in watersoluble in fats(in ethanol) |
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| Boiling point | 76 °C (4.5 mm Hg) |
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| Refractive index | 1.464-1.474 |
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| Physical Description | colourless to pale pink liquid |
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