2,5-Hexanedione - Standard for GC, ≥99%(GC) , CAS No.110-13-4

CAS: 110-13-4 Cat. No.: H106697 分子式: C₆H₁₀O₂ 分子量: 114.14 Beilstein Registry Number: 506525 EC番号: 203-738-3

GRADE & PURITY Standard for GC, ≥99%(GC)

Synonyms

2,5-Hexadione | 2,5-Dioxohexane | alpha,beta-Diacetylethane | A802149 | Hexanedione-(2,5) | BBL027731 | InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H | H0101 | hexan-2,5-dione | EN300-19144 | EINECS 203-738-3 | LMFA12000081 | NCGC00258172-01 | AKOS00011900

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2,5-Hexadione | 2,5-Dioxohexane | alpha,beta-Diacetylethane | A802149 | Hexanedione-(2,5) | BBL027731 | InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H | H0101 | hexan-2,5-dione | EN300-19144 | EINECS 203-738-3 | LMFA12000081 | NCGC00258172-01 | AKOS00011900

仕様と純度

Standard for GC, ≥99%(GC)

保管条件

Room temperature

入荷

Normal

等級

Standard for GC

純度

≥99%(GC)

名前と識別子

パブケム・シド

528755594

カノニカル・スマイル

CC(=O)CCC(=O)C

IUPAC Name

hexane-2,5-dione

InChIKey

OJVAMHKKJGICOG-UHFFFAOYSA-N

INCHI

1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

異性体SMILES

CC(=O)CCC(=O)C

WGKドイツ

2

RTECS

MO3150000

UN番号

1224

包装グループ

I

分子量

114.14

Beilstein

506525

Reaxy-Rn

506525

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506525&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

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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: Easily soluble in water and most organic solvents.
• 屈折率: 1.425
• 引火点（°F）: 174.2 ℉
• 引火点（°C）: 79 ℃
• 沸点（°C）: 191°C
• 融点（°C）: -6--5°C
• 分子量: 114.140 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 91.100
• 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