2,5-Hexanedione - ≥97% , CAS No.110-13-4

CAS: 110-13-4 Cat. No.: H106698 Fórmula: C₆H₁₀O₂ Peso molecular: 114.14 Beilstein Registry Number: 506525 Número CE: 203-738-3

GRADE & PURITY ≥97%

Synonyms

Acetonylacetone

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Visão geral

2,5-Hexanedione is a neurotoxic metabolite of n-hexanes and methyl n-butyl ketone. 2,5-Hexanedione is also used as the starting material for diels-alder cycloaddition reactions, such as a reactions with amines to form 2,5-dimethylpyrroles.
A useful starting reagent for diels-alder cycloaddition reactions

Specifications

Sinónimos

Acetonylacetone

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Protected from light,Room temperature,Desiccated

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504751552

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751552

Sorrisos canónicos

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

SMILES isoméricas

CC(=O)CCC(=O)C

WGK Alemanha

2

RTECS

MO3150000

Número UN

1224

Grupo de embalagem

I

Peso molecular

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
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Completely miscible in water, soluble in ether, ethanol
• Sensibilidade: Light sensitive
• Índice de refração: 1.425
• Ponto de inflamação (°F): 174.2 ℉
• Ponto de inflamação (°C): 79 ℃
• Ponto de ebulição (°C): 191°C
• Ponto de fusão (°C): -6--5°C
• Peso molecular: 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 110-13-4, the molecular formula is C6H10O2, and the molecular weight is 114.14 g/mol. InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.