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

CAS: 110-13-4 Cat. No.: H106698 Formula: C₆H₁₀O₂ Molecular Weight: 114.14 Beilstein Registry Number: 506525 EC Number: 203-738-3

GRADE & PURITY ≥97%

Synonyms

Acetonylacetone

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Overview

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

Synonyms

Acetonylacetone

Specifications & Purity

≥97%

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504751552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751552
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)CCC(=O)C
• WGK Germany: 2
• RTECS: MO3150000
• UN Number: 1224
• Packing Group: I
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Completely miscible in water, soluble in ether, ethanol
• Sensitivity: Light sensitive
• Refractive Index: 1.425
• Flash Point(°F): 174.2 ℉
• Flash Point(°C): 79 ℃
• Boil Point(°C): 191°C
• Melt Point(°C): -6--5°C
• Molecular Weight: 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

Frequently Asked Questions

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.