6-Methyl-2,4-heptanedione - ≥98% , CAS No.3002-23-1

CAS: 3002-23-1 Cat. No.: M121439 Molecular Weight: 142.20 Beilstein Registry Number: 1751122 EC Number: 221-093-6

GRADE & PURITY ≥98%

Synonyms

AS-77990 | 6-Methyl-2,4-heptanedione | 6-Methylheptan-2,4-dione | AI3-11696 | D91362 | Isovalerylacetone | NSC 94 | STL185628 | EINECS 221-093-6 | 6-Methylheptane-2,4-dione | M0597 | NSC94 | NSC-94 | FT-0621234 | UNII-O97VUG08UB | SCHEMBL110123 | DTXSID50

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Reactant involved in: Cyclocondensation and deacetylation of dibromo(phenylsulfonyl)propene derivatives for synthesis of disubstituted furans Synthesis of dual activity effectors of angiotensin II type 1 receptors and peroxisome proliferator-activated receptor-γ Addition reactions with 1-alkynes Knoevenagel condensation Oxidative free radical reactions with 2-amino-1,4-benzoquinones Mild oxidative cleavage for synthesis of carboxylic acids

Specifications

Synonyms

AS-77990 | 6-Methyl-2, 4-heptanedione | 6-Methylheptan-2, 4-dione | AI3-11696 | D91362 | Isovalerylacetone | NSC 94 | STL185628 | EINECS 221-093-6 | 6-Methylheptane-2, 4-dione | M0597 | NSC94 | NSC-94 | FT-0621234 | UNII-O97VUG08UB | SCHEMBL110123 | DTXSID50

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CC(=O)CC(=O)C
• IUPAC Name: 6-methylheptane-2,4-dione
• InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
• Isomeric SMILES: CC(C)CC(=O)CC(=O)C
• WGK Germany: 3
• Molecular Weight: 142.20
• Beilstein: 1751122
• Reaxy-Rn: 1751122
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751122&ln=

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: Oxygenated hydrocarbons

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: It is insoluble in water.
• Sensitivity: Light sensitive
• Refractive Index: 1.456
• Flash Point(°F): 138.2 °F
• Flash Point(°C): 59°C(Lit.)
• Boil Point(°C): 183°C
• Molecular Weight: 142.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• 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. Shaonan Du, Chenhui Zhang, Zhi Luo.  (2023)  Effect of the Molecular Structure of 1,3-Diketones on the Realization of Oil-Based Superlubricity on Steel/Steel Friction Pairs.  LANGMUIR,      [PMID:38134349] [10.1021/acs.langmuir.3c02988]