≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1COCCOC1=O |
|---|---|
| IUPAC Name | 1,4-dioxepan-5-one |
| InChIKey | AOLNDUQWRUPYGE-UHFFFAOYSA-N |
| INCHI | 1S/C5H8O3/c6-5-1-2-7-3-4-8-5/h1-4H2 |
| Isomeric SMILES | C1COCCOC1=O |
| Molecular Weight | 116.12 |
| Reaxy-Rn | 1634756 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1634756&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxepanes |
| Subclass | 1,4-dioxepanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxepanes |
| Alternative Parents | Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,4-dioxepane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. |
| External Descriptors | Not available |
| Solubility | Soluble in Acetone |
|---|---|
| Sensitivity | Air Sensitive,Heat Sensitive |
| Melt Point(°C) | 36 °C |
| Molecular Weight | 116.110 g/mol |
| XLogP3 | -0.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 116.047 Da |
| Monoisotopic Mass | 116.047 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 89.700 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
H2415138