2,2,6,6-Tetramethyl-3,5-heptanedione - ≥97% , CAS No.1118-71-4

CAS: 1118-71-4 Cat. No.: T591142 Molecular Weight: 184.28 Beilstein Registry Number: 1447269 EC Number: 214-268-3 PubChem CID: 70700

GRADE & PURITY ≥97%

Synonyms

TMHD | 2, 2, 6, 6-tetramethylheptane-3,5-dione | STR03983 | (CH3)3CCOCH2COC(CH3)3 | J-506773 | 2,2,6,6-Tetramethyl-3,5-heptanedione | D1678 | DTXCID4029355 | CAS-1118-71-4 | DTXSID7049396 | 3,5-Heptanedione,2,2,6,6-tetramethyl- | Q27287980 | Dipivaloylmet

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

TMHD | 2, 2, 6, 6-tetramethylheptane-3, 5-dione | STR03983 | (CH3)3CCOCH2COC(CH3)3 | J-506773 | 2, 2, 6, 6-Tetramethyl-3, 5-heptanedione | D1678 | DTXCID4029355 | CAS-1118-71-4 | DTXSID7049396 | 3, 5-Heptanedione, 2, 2, 6, 6-tetramethyl- | Q27287980 | Dipivaloylmet

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)CC(=O)C(C)(C)C
• IUPAC Name: 2,2,6,6-tetramethylheptane-3,5-dione
• InChIKey: YRAJNWYBUCUFBD-UHFFFAOYSA-N
• INCHI: 1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
• Isomeric SMILES: CC(C)(C)C(=O)CC(=O)C(C)(C)C
• WGK Germany: 3
• PubChem CID: 70700
• Molecular Weight: 184.28
• Beilstein: 1447269
• Reaxy-Rn: 1447269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• 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: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Difficult to mix.
• Refractive Index: 1.4579-1.4599
• Flash Point(°F): 152.6 °F
• Flash Point(°C): 67 °C
• Boil Point(°C): 72-73 °C/6 mmHg (lit.)
• Melt Point(°C): 19°C
• Molecular Weight: 184.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 184.146 Da
• Monoisotopic Mass: 184.146 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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

References

1. Yafei Zhen, Tao Lin, Hanjiao Chen, Jing Hu, Xiandeng Hou.  (2022)  Vapor Generation of Rare-Earth Elements via Reaction with Tetrahydroborate: Chemical Identities and Mechanisms of Formation.  ANALYTICAL CHEMISTRY,      [PMID:36301518] [10.1021/acs.analchem.2c01486]

2. Weiwei Zhang, Chenxing Hu, Xinsheng Qiu, Hansheng Li, Qin Wu, Daxin Shi, Yaoyuan Zhang, Kangcheng Chen.  (2025)  Main-Chain Densely Sulfonated Poly(phenylquinoxaline) PEMs: Achieving High Power Density in DMFCs via Microphase methodology.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2025.124768]