2-Butanone peroxide - Reactive oxygen content 9% , CAS No.1338-23-4

CAS: 1338-23-4 Cat. No.: B707058 분자식: C₈H₁₈O₆ 분자량: 210.22 Beilstein Registry Number: 1759760 EC 번호: 215-661-2

등급 & 순도 Reactive oxygen content 9%

Synonyms

Ethyl methyl ketone peroxide Methyl ethyl ketone peroxide

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

사양

동의어

Ethyl methyl ketone peroxide Methyl ethyl ketone peroxide

사양 및 순도

Reactive oxygen content 9%

보관 조건

Store at 2-8°C

배송

Wet ice,FedEx DG Service

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이름과 식별자

Pubchem Sid

508808560

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808560

정식 스마일

CCC(C)(OO)OOC(C)(CC)OO

IUPAC Name

2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane

InChIKey

WFUGQJXVXHBTEM-UHFFFAOYSA-N

INCHI

1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3

이성체 SMILES

CCC(C)(OO)OOC(C)(CC)OO

WGK 독일

1

UN 번호

3105

분자량

210.22

Beilstein

1759760

Reaxy-Rn

1759757

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759757&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organic hydroperoxides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organic hydroperoxides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic hydroperoxides
• Alternative Parents: Dialkyl peroxides Peroxols Alkyl hydroperoxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl peroxide - Hydroperoxide - Alkyl hydroperoxide - Peroxol - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
• External Descriptors: Not available

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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

관련 대상(비인간)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in oxygen-containing organic solvents, insoluble in water
• 굴절률: 1.455
• 발화점(°F): 132.8 °F
• 발화점(°C): > 80°C
• 분자량: 210.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 210.11 Da
• Monoisotopic Mass: 210.11 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 146.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1