Identifiers & Physical Properties
| CAS No. | 108-05-4 |
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| Molecular formula | C4H6O2 |
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| Average molar mass | 86.09 g/mol |
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| Monoisotopic mass | 86.03677943 g/mol |
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| SMILES | C=COC(C)=O |
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| InChIKey | XTXRWKRVRITETP-UHFFFAOYSA-N |
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| PubChem CID | 7904 |
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| ChEMBL | CHEMBL1470323 |
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| ChEBI | CHEBI:46916 |
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| EC No. | 203-545-4 |
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| DTXSID | DTXSID3021431 |
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Chemical & Physical Properties
| XLogP | 0.7 |
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| Topological polar surface area | 26.3 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 2 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 6 |
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| Formal charge | 0 |
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| Complexity | 65 |
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| Melting point | -93.2 °C |
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| Boiling point | 72.7 °C |
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| Density | 0.932 g/cm3 |
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| GHS pictogram | GHS02,GHS07,GHS08 |
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| Signal word | Danger |
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| GHS hazard statements | H225-H332-H335-H351-H412 |
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| GHS precautionary statements | P202-P210-P233-P273-P304+P340+P312-P308+P313 |
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| UN transport number | UN 1301 |
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| Hazard class | 3 |
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| Packing group | II |
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Safety & Regulations
| UN transport number | UN 1301 |
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| Signal word | Danger |
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| GHS pictogram | GHS02,GHS07,GHS08 |
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| Hazard class | 3 |
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| Packing group | II |
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| GHS hazard statements | H225-H332-H335-H351-H412 |
|---|
| GHS precautionary statements | P202-P210-P233-P273-P304+P340+P312-P308+P313 |
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