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Basic Description
| Synonyms | SR-01000523997 | AKOS001752356 | FT-0624468 | 2-Acetyl-5,5-dimethyl-1,3-cyclohexanedione | DTXSID50334029 | A881568 | N12047 | J-011117 | 2-Acetyl-5,5-dimethyl-1,3-cyclohexanedione, >=98.0% (HPLC) | Cyclohexane-1,3-dione, 2-acetyl-5,5-dimethyl- | EN300-36 |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Store at 2-8°C,Argon charged |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
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Subclass
Carbonyl compounds
- Level5 1,3-dicarbonyl compounds
- Level6 Beta-diketones
- Level5 1,3-dicarbonyl compounds
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Subclass
Carbonyl compounds
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Class
Organooxygen compounds
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Superclass
Organic oxygen compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | 1,3-dicarbonyl compounds |
| Direct Parent | Beta-diketones |
| Alternative Parents | Cyclic ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | 1,3-diketone - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 488190022 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488190022 |
| IUPAC Name | 2-acetyl-5,5-dimethylcyclohexane-1,3-dione |
| INCHI | InChI=1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h9H,4-5H2,1-3H3 |
| InChIKey | ITSKWKZDPHAQNK-UHFFFAOYSA-N |
| Smiles | CC(=O)C1C(=O)CC(CC1=O)(C)C |
| Isomeric SMILES | CC(=O)C1C(=O)CC(CC1=O)(C)C |
| Molecular Weight | 182.22 |
| Beilstein | 7(4)2756 |
| Reaxy-Rn | 2089698 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2089698&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 B2318647 |
Certificate of Analysis | Mar 01, 2023 | A151781 |
| B2318518 |
Certificate of Analysis | Mar 01, 2023 | A151781 |
| B2318519 |
Certificate of Analysis | Mar 01, 2023 | A151781 |
| C2308511 |
Certificate of Analysis | Mar 01, 2023 | A151781 |
Chemical and Physical Properties
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 36-40 °C |
| Molecular Weight | 182.220 g/mol |
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 182.094 Da |
| Monoisotopic Mass | 182.094 Da |
| Topological Polar Surface Area | 51.200 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 256.000 |
| 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 |
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