2,3-Pentanedione - ≥98% , CAS No.600-14-6

CAS: 600-14-6 Cat. No.: P106293 分子式: C₅H₈O₂ 分子量: 100.12 Beilstein Registry Number: 1699638 EC番号: 209-984-8

GRADE & PURITY ≥98%

Synonyms

EN300-39756 | Pentan-2,3-dione | CH3C(O)C(O)C2H5 | FT-0609761 | 2,3-Pentanedione, natural, >=96%, FG | AKOS009156847 | CCRIS 2946 | InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H | 2,3-Pentanedione, >=96%, FCC, FG | BRN 1699638 | HY-W012998 | MFCD00009313 | 23-P

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

概要

application：

2,3-Pentanedione can be used as a reactant to synthesize:

Bisphenol derivatives by acid-catalyzed condensation reaction with phenols.

2-Ethyl-3-methyl-1H-indole by Pd-catalyzed reaction with aniline under reductive conditions.

2-Ethyl-3-methylquinoxaline by condensation reaction with o-phenylenediamine using citric acid as a catalyst.

Specifications

同義語

EN300-39756 | Pentan-2,3-dione | CH3C(O)C(O)C2H5 | FT-0609761 | 2,3-Pentanedione, natural, >=96%, FG | AKOS009156847 | CCRIS 2946 | InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H | 2,3-Pentanedione, >=96%, FCC, FG | BRN 1699638 | HY-W012998 | MFCD00009313 | 23-P

仕様と純度

≥98%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 504752188
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504752188
• カノニカル・スマイル: CCC(=O)C(=O)C
• IUPAC Name: pentane-2,3-dione
• InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
• 異性体SMILES: CCC(=O)C(=O)C
• WGKドイツ: 1
• RTECS: SA1850000
• UN番号: 1224
• 分子量: 100.12
• Beilstein: 1699638
• Reaxy-Rn: 1699638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699638&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-diketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-diketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
• External Descriptors: a small molecule

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water, ethanol, ether, and acetone.
• 感度: Sensitive to air and heat
• 屈折率: 1.404
• 引火点（°F）: 66.2 °F
• 引火点（°C）: 19 °C
• 沸点（°C）: 110-112°C
• 融点（°C）: -52°C
• 分子量: 100.120 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 94.300
• 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