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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
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Bulk Quote| IUPAC name | cyclopentanone |
| canonical smiles | C1CCC(=O)C1 |
| inchi | InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 |
| inchi key | BGTOWKSIORTVQH-UHFFFAOYSA-N |
| molecular formula | C5H8O |
| synonyms | |
| Compound Description |
| Molecular Weight: | 84.12 g/mol |
| XLogP3: | 0.4 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptor Count: | 1 |
| Rotatable Bond Count: | 0 |
| Exact Mass: | 84.057514874 g/mol |
| Monoisotopic Mass: | 84.057514874 g/mol |
| Topological Polar Surface Area: | 17.1 Ų |
| Heavy Atom Count: | 6 |
| Formal Charge: | 0 |
| Complexity: | 58.3 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 0 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 1 |
| Compound Is Canonicalized: | Yes |
| hazard signal | Warning |
| hazard classes and categories | |
| precautionary statement codes | P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 |
| hazard statements | |
| hazards summary | A skin and eye irritant. A possible respiratory tract irritant. Can be absorbed through skin. Inhalation of high concentrations can cause CNS depression. May cause irritation or burns to skin and eyes. A skin and eye irritant. Oral LD50 (mouse) = 1820 mg/kg. Effects in high-dose animal studies include somnolence, coma, and other changes to liver. Safe when used as a flavoring agent. The major hazards encountered in the use and handling of cyclopentanone stem from its toxicologic properties and flammability. Toxic by all routes (ie, inhalation, ingestion, and dermal absorption), exposure to this peppermint-smelling, water-white liquid may occur from its production and use as an intermediate for pharmaceuticals, biologicals, insecticides, and rubber chemicals. Effects from exposure may include contact burns to the skin and eyes, CNS depression, and suffocation. In activities and situations where over-exposure may occur, wear protective clothing and a positive pressure self-contained breathing apparatus. If contact should occur, irrigate exposed eyes with copious amounts of tepid water for at least 15 minutes and wash exposed skin thoroughly with soap and water. Contaminated clothing and shoes should be removed and isolated at the site. Cyclopentanone may be ignited by heat, sparks, or flames (flash point: 87 °F, closed cup), and is dangerously reactive with oxidizing materials. Its heavier-than-air vapor may travel to a source of ignition and flash back, or accumulate to explosive concentrations in confined spaces such as sewers. Also, containers of this substance may explode in the heat of a fire. For fires involving cyclopentanone, extinguish with dry chemical, CO2, water spray, fog, or alcohol-resistant foam. Isolate the area for 1/2 mile in all directions if a tank, rail car, or tank truck is involved in the fire. For small spills of cyclopentanone, take up with sand or other noncombustible absorbent and place into containers for later disposal. Large spills should first be diked far ahead of the spill. |
