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3-Methyl-1，4-Dioxane-2，5-Dione - ≥97% , CAS No.57321-93-4
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Storage
Room temperature
Shipped In
Normal
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Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal 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
Shipped In
Normal
Purity
≥97%
Names and Identifiers
| Canonical Smiles | CC1C(=O)OCC(=O)O1 |
|---|---|
| IUPAC Name | 3-methyl-1,4-dioxane-2,5-dione |
| InChIKey | MVXNGTMKSZHHCO-UHFFFAOYSA-N |
| INCHI | 1S/C5H6O4/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3 |
| Isomeric SMILES | CC1C(=O)OCC(=O)O1 |
| Alternate CAS | 57321-93-4 |
| PubChem CID | 10290813 |
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 Dioxanes
- Subclass 1,4-dioxanes
- Class Dioxanes
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,4-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxanes |
| Alternative Parents | Dicarboxylic acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Para-dioxane - Lactone - Carboxylic acid ester - Oxacycle - 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-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. |
| 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 | 130.100 g/mol |
|---|---|
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 130.027 Da |
| Monoisotopic Mass | 130.027 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 151.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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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