2,5-헥사네디온 - ≥97% , CAS No.110-13-4

CAS: 110-13-4 Cat. No.: H106698 분자식: C₆H₁₀O₂ 분자량: 114.14 Beilstein Registry Number: 506525 EC 번호: 203-738-3

GRADE & PURITY ≥97%

Synonyms

아세토닐 아세톤

Storage

빛으로부터 보호

Shipped In

보통

개요

2,5-헥사네디온은 n-헥산과 메틸 n-부틸 케톤의 신경 독성 대사 산물입니다. 2,5-헥사네디온은 아민과 반응하여 2,5-디메틸피롤을 형성하는 디엘-알더 사이클로디온 반응의 출발 물질로도 사용됩니다.
디엘-알더 사이클로디온 반응에 유용한 출발 시약

Specifications

동의어

아세토닐 아세톤

사양 및 순도

≥97%

보관 조건

빛으로부터 보호

배송

보통

순수함

≥97%

이름과 식별자

• Pubchem Sid: 504751552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751552
• 정식 스마일: 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
• 이성체 SMILES: CC(=O)CCC(=O)C
• WGK 독일: 2
• RTECS: MO3150000
• UN 번호: 1224
• 포장 그룹: I
• 분자량: 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
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Completely miscible in water, soluble in ether, ethanol
• 감도: Light sensitive
• 굴절률: 1.425
• 발화점(°F): 174.2 ℉
• 발화점(°C): 79 ℃
• 끓는점(°C): 191°C
• 녹는점(°C): -6--5°C
• 분자량: 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

자주 묻는 질문

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.