3-Pentanone - analytical standard, for environmental analysis, ≥99.5%(GC) , CAS No.96-22-0

CAS: 96-22-0 Cat. No.: P103794 分子式: C₅H₁₀O 分子量: 86.13 Beilstein Registry Number: 635749 EC番号: 202-490-3

GRADE & PURITY Analytical standard, for Environmental analysis, ≥99.5%(GC)

Synonyms

3-PENTANONE|Pentan-3-one|Diethyl ketone|96-22-0|Dimethylacetone|Methacetone|Propione|Ethyl ketone|Metacetone|Diethylcetone|DIETHYLKETONE|Pentanone-3|Ethyl propionyl|NSC 8653|9SLZ98M9NK|DEK|DTXSID6021820|CHEBI:87755|NSC-8653|3-PENTANONE-1,1,1,5,5,5-D6|Diet

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

同義語

3-PENTANONE | Pentan-3-one | Diethyl ketone | 96-22-0 | Dimethylacetone | Methacetone | Propione | Ethyl ketone | Metacetone | Diethylcetone | DIETHYLKETONE | Pentanone-3 | Ethyl propionyl | NSC 8653 | 9SLZ98M9NK | DEK | DTXSID6021820 | CHEBI:87755 | NSC-8653 | 3-PENTANONE-1,1,1,5,5,5-D6 | Diet

仕様と純度

analytical standard, for environmental analysis, ≥99.5%(GC)

保管条件

Room temperature,Desiccated

入荷

FedEx DG Service

等級

分析用標準物質, 環境分析用

純度

≥99.5%(GC)

名前と識別子

• パブケム・シド: 528758430
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/528758430
• カノニカル・スマイル: CCC(=O)CC
• IUPAC Name: pentan-3-one
• InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
• INCHI: 1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
• 異性体SMILES: CCC(=O)CC
• WGKドイツ: 1
• RTECS: SA8050000
• UN番号: 1156
• 包装グループ: II
• 分子量: 86.13
• Beilstein: 635749
• Reaxy-Rn: 635749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635749&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: a ketone

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

関連ターゲット（人間）

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

関連ターゲット（非人間）

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.392
• 引火点（°F）: 44.6℉
• 引火点（°C）: 7℃
• 沸点（°C）: 101.5°C
• 融点（°C）: -42°C
• 分子量: 86.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 86.0732 Da
• Monoisotopic Mass: 86.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 41.900
• 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