Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:30:59 UTC |
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Update Date | 2016-11-09 01:09:15 UTC |
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Accession Number | CHEM003969 |
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Identification |
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Common Name | beta-Propiolactone |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- IARC Carcinogens Group 2B
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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1,3-Propiolactone | ChEBI | 2-Oxetanone | ChEBI | 3-Hydroxypropionic acid beta-lactone | ChEBI | 3-Propanolide | ChEBI | beta-Lactone hydracrylic acid | ChEBI | beta-Propanoic acid lactone | ChEBI | beta-Propiolakton | ChEBI | beta-Propionolactone | ChEBI | Betapron | ChEBI | Betaprone | ChEBI | Hydracrylic acid beta-lactone | ChEBI | Propanolide | ChEBI | Propiolactona | ChEBI | Propiolactonum | ChEBI | beta-Propiolactone | Kegg | 3-Hydroxypropionate b-lactone | Generator | 3-Hydroxypropionate beta-lactone | Generator | 3-Hydroxypropionate β-lactone | Generator | 3-Hydroxypropionic acid b-lactone | Generator | 3-Hydroxypropionic acid β-lactone | Generator | b-Lactone hydracrylate | Generator | b-Lactone hydracrylic acid | Generator | beta-Lactone hydracrylate | Generator | Β-lactone hydracrylate | Generator | Β-lactone hydracrylic acid | Generator | b-Propanoate lactone | Generator | b-Propanoic acid lactone | Generator | beta-Propanoate lactone | Generator | Β-propanoate lactone | Generator | Β-propanoic acid lactone | Generator | b-Propiolakton | Generator | Β-propiolakton | Generator | b-Propionolactone | Generator | Β-propionolactone | Generator | Hydracrylate b-lactone | Generator | Hydracrylate beta-lactone | Generator | Hydracrylate β-lactone | Generator | Hydracrylic acid b-lactone | Generator | Hydracrylic acid β-lactone | Generator | b-Propiolactone | Generator | Β-propiolactone | Generator | beta Propiolactone | MeSH | Propiolactone | ChEBI |
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Chemical Formula | C3H4O2 |
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Average Molecular Mass | 72.063 g/mol |
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Monoisotopic Mass | 72.021 g/mol |
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CAS Registry Number | 57-57-8 |
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IUPAC Name | oxetan-2-one |
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Traditional Name | β propiolactone |
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SMILES | O=C1CCO1 |
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InChI Identifier | InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2 |
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InChI Key | VEZXCJBBBCKRPI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Beta propiolactones |
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Direct Parent | Beta propiolactones |
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Alternative Parents | |
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Substituents | - Beta_propiolactone
- Oxetane
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | splash10-004i-9000000000-efbfe1d770cd2e0e30fb | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-da4e2fb7e1440fa41baf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-88bd8b2a15dc0e1909c8 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05bf-9000000000-5a4d7a94dcf716627873 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-d57433a13cb71eef88d2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-d401d3d7a4d064a93851 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-066bffb2d7b5452affde | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-21e1ba0881754226c849 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9000000000-45b4390078d1ed0290f7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-abfe152b665cab01877b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-85ee1d7f8db31720e3cf | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-de0df988b2d4882f9cdb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9000000000-44751ed5df4cde96cfd5 | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DB09348 |
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HMDB ID | HMDB0249149 |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Propiolactone |
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Chemspider ID | 2275 |
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ChEBI ID | 49073 |
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PubChem Compound ID | 2365 |
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Kegg Compound ID | C19297 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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