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1,4-Dioxepan-6-one - ≥97% , CAS No.28544-93-6
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Storage
Room temperature
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Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥97%
Storage
Room temperature
Purity
≥97%
Names and Identifiers
Canonical Smiles
C1COCC(=O)CO1
IUPAC Name
1,4-dioxepan-6-one
InChIKey
ZBEJPWPZAMESBJ-UHFFFAOYSA-N
INCHI
1S/C5H8O3/c6-5-3-7-1-2-8-4-5/h1-4H2
Molecular Weight
116.110
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Class Dioxepanes
- Subclass 1,4-dioxepanes
- Class Dioxepanes
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxepanes |
| Subclass | 1,4-dioxepanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxepanes |
| Alternative Parents | Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,4-dioxepane - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - 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 |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 116.110 g/mol |
|---|---|
| XLogP3 | -0.400 |
| 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 | 79.700 |
| 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 |
Solution Calculators
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