Cumene hydroperoxide - ≥80% , CAS No.80-15-9

CAS: 80-15-9 Cat. No.: C109598 Formula: C₉H₁₂O₂ Molecular Weight: 152.19 Beilstein Registry Number: 1908117 EC Number: 201-254-7

GRADE & PURITY ≥80%

Synonyms

alpha,alpha-Dimethylbenzyl hydroperoxide | Cumenyl hydroperoxide | Cumolhydroperoxide | Cumyl hydroperoxide | Cumolhydroperoxid | 7-Cumyl hydroperoxide | Hydroperoxide, 1-methyl-1-phenylethyl | Cument hydroperoxide

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

Cumene hydroperoxide is used in the preparation of polystyrene nanocapsules. It acts as a curing agent for polyester resins and as an oxidizer in organic chemical reactions. It serves as an initiator for radical polymerization especially for acrylate and methacrylate monomers. It also employed as an intermediate in the cumene process for developing phenol and acetone from benzene and propene. Further, it is used as an epoxidation reagent for allylic alcohols and fatty acid esters. In addition to this, it is also used to prepare methylstyrene, acetophenone and cumyl alcohol.

Application：

Epoxidation reagent for allylic alcohols and fatty acid esters, as an initiator for radical polymerization.

Specifications

Synonyms

alpha,alpha-Dimethylbenzyl hydroperoxide | Cumenyl hydroperoxide | Cumolhydroperoxide | Cumyl hydroperoxide | Cumolhydroperoxid | 7-Cumyl hydroperoxide | Hydroperoxide, 1-methyl-1-phenylethyl | Cument hydroperoxide

Specifications & Purity

≥80%

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥80%

Names and Identifiers

Pubchem Sid

508816617

Canonical Smiles

CC(C)(C1=CC=CC=C1)OO

IUPAC Name

2-hydroperoxypropan-2-ylbenzene

InChIKey

YQHLDYVWEZKEOX-UHFFFAOYSA-N

INCHI

1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

Isomeric SMILES

CC(C)(C1=CC=CC=C1)OO

WGK Germany

2

RTECS

MX2450000

UN Number

3109

Molecular Weight

152.19

Beilstein

1908117

Reaxy-Rn

1908117

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1908117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Peroxols Alkyl hydroperoxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Hydroperoxide - Alkyl hydroperoxide - Peroxol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: an organic hydroperoxide

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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VDR Tclin Vitamin D receptor (26531 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GSTA2 Tbio Glutathione S-transferase A2 (52 Activities)

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GSTT2 Tdark Glutathione S-transferase theta 2 (2 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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GSTK1 Tchem Glutathione S-transferase kappa 1 (56 Activities)

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SH-SY5Y (11521 Activities)

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Lymphoblastoid cell (5959 Activities)

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Associated Targets(non-human)

Cyp2b1 Cytochrome P450 2B1 (145 Activities)

Discover Target: Cyp2b1

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

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with alcohol, acetone, ether, esters, hydrocarbons and chlorinated hydrocarbons. Slightly miscible with water.
• Refractive Index: 1.5210-1.5242
• Flash Point(°C): 79 °C
• Boil Point(°C): 100-101 °C/8 mmHg (lit.)
• Melt Point(°C): -30℃
• Molecular Weight: 152.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.084 Da
• Monoisotopic Mass: 152.084 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• 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