Identifiers & Physical Properties
| CAS No. | 21078-87-5 |
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| Molecular formula | C16H34O |
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| Average molar mass | 242.44 g/mol |
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| Monoisotopic mass | 242.2609657 g/mol |
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| SMILES | CCCCCCCCCCCC(O)CCCC |
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| InChIKey | HNDLTSNUZCYNRL-UHFFFAOYSA-N |
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| PubChem CID | 89430 |
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| ChEBI | CHEBI:197395 |
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| EC No. | 244-197-3 |
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| DTXSID | DTXSID201317583 |
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Chemical & Physical Properties
| XLogP | 7 |
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| Topological polar surface area | 20.2 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 1 |
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| Rotatable bonds | 13 |
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| Heavy atoms | 17 |
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| Formal charge | 0 |
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| Complexity | 133 |
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| Melting point | 36 °C |
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| Boiling point | 315.27°C (estimate) |
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| Density | 0.8323 (estimate) |
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| Refractive index | 1.4278 (estimate) |
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| pKa (acidity coefficient) | 15.27±0.20(Predicted) |
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Safety & Regulations
| GHS classification | H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P273, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Aquatic Chronic 4 (100%) |
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