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    Technical details about 2-hydroperoxypropan-2-ylbenzene, learn more about the structure, uses, toxicity, action, side effects and more

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    2-hydroperoxypropan-2-ylbenzene

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    REF. STANDARDS & IMPURITIES

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    2D Structure
    1. Also known as: Cumyl hydroperoxide, 80-15-9, Hydroperoxide, 1-methyl-1-phenylethyl, Cumenyl hydroperoxide, Alpha,alpha-dimethylbenzyl hydroperoxide, Cumolhydroperoxid
    Molecular Formula
    C9H12O2
    Molecular Weight
    152.19  g/mol
    InChI Key
    YQHLDYVWEZKEOX-UHFFFAOYSA-N
    FDA UNII
    PG7JD54X4I
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroperoxypropan-2-ylbenzene
    2.1.2 InChI
    InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
    2.1.3 InChI Key
    YQHLDYVWEZKEOX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=CC=C1)OO
    2.2 Other Identifiers
    2.2.1 UNII
    PG7JD54X4I
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cumene Hydroperoxide, Sodium Salt

    2. Cumyl Hydroperoxide

    3. Cumylhydroperoxide

    4. Isopropyl Benzene Hydroperoxide

    2.3.2 Depositor-Supplied Synonyms

    1. Cumyl Hydroperoxide

    2. 80-15-9

    3. Hydroperoxide, 1-methyl-1-phenylethyl

    4. Cumenyl Hydroperoxide

    5. Alpha,alpha-dimethylbenzyl Hydroperoxide

    6. Cumolhydroperoxid

    7. 7-cumyl Hydroperoxide

    8. Cument Hydroperoxide

    9. Hydroperoxyde De Cumene

    10. Hydroperoxyde De Cumyle

    11. Isopropylbenzene Hydroperoxide

    12. Cumeenhydroperoxyde

    13. Kumenylhydroperoxid

    14. 2-hydroperoxypropan-2-ylbenzene

    15. 7-hydroperoxykumen

    16. Rcra Waste Number U096

    17. 1-methyl-1-phenylethyl Hydroperoxide

    18. Idroperossido Di Cumene

    19. Idroperossido Di Cumolo

    20. Percumyl H

    21. Pg7jd54x4i

    22. Dtxsid3024869

    23. Chebi:78673

    24. Cumolhydroperoxide

    25. .alpha.,.alpha.-dimethylbenzyl Hydroperoxide

    26. Hydroperoxide, .alpha.,.alpha.-dimethylbenzyl

    27. Cumene Hydroperoxide (80per Cent, Technical Grade)

    28. Hydroperoxide De Cumene

    29. Cumolhydroperoxid [german]

    30. Cumeenhydroperoxyde [dutch]

    31. Kumenylhydroperoxid [czech]

    32. 7-hydroperoxykumen [czech]

    33. Ccris 3801

    34. Hsdb 254

    35. Hydroperoxyde De Cumene [french]

    36. Hydroperoxyde De Cumyle [french]

    37. Idroperossido Di Cumene [italian]

    38. Idroperossido Di Cumolo [italian]

    39. Einecs 201-254-7

    40. Rcra Waste No. U096

    41. Alpha,alpha-dimethylbenzylhydroperoxide

    42. Unii-pg7jd54x4i

    43. Brn 1908117

    44. Hydroperoxide, 1-methyl-1-phenylethyl-

    45. Hyperiz

    46. Hydroperoxide, Alpha,alpha-dimethylbenzyl-

    47. Cumyl-hydroperoxide

    48. Ph 80

    49. Trigonox K 80

    50. Trigonox K-95

    51. Trigonox R 239a

    52. Hydroperoxide, Alpha,alpha-dimethylbenzyl

    53. Alpha-cumyl Hydroperoxide

    54. Alpha-cumene Hydroperoxide

    55. Dsstox_cid_4869

    56. Luperox Cu 80

    57. Trigonox K 90

    58. Ec 201-254-7

    59. .alpha.-cumyl Hydroperoxide

    60. Chp-5

    61. Dsstox_rid_77559

    62. .alpha.-cumene Hydroperoxide

    63. Dsstox_gsid_24869

    64. Schembl15251

    65. 4-06-00-03221 (beilstein Handbook Reference)

    66. Chembl1518369

    67. Schembl11210695

    68. Chp-158

    69. 2-phenylpropan-2-yl Hydroperoxide

    70. Cumene Hydroperoxide [hsdb]

    71. Zinc8585911

    72. Tox21_300283

    73. Mfcd00002129

    74. Stl453641

    75. Akos015841738

    76. Ccg-207896

    77. Un 2116

    78. Cas-80-15-9

    79. Ncgc00091748-01

    80. Ncgc00091748-02

    81. Ncgc00091748-03

    82. Ncgc00254045-01

    83. Cumene Hydroperoxide, Technical Grade, 80%

    84. Cumene Hydroperoxide, Technical, ~80% In Cumene

    85. Q414439

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 152.19 g/mol
    Molecular Formula C9H12O2
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass152.083729621 g/mol
    Monoisotopic Mass152.083729621 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity115
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Oxidants

    Electron-accepting molecules in chemical reactions in which electrons are transferred from one molecule to another (OXIDATION-REDUCTION). (See all compounds classified as Oxidants.)

    4.2 Absorption, Distribution and Excretion

    Liquid peroxides can be absorbed through the skin. /Organic peroxides/

    Lefaux, R. Practical Toxicology of Plastics. Cleveland: CRC Press Inc., 1968., p. 166

    4.3 Metabolism/Metabolites

    Cumene hydroperoxide penetrates human red blood cells ... reduced by glutathione in the reaction catalyzed by glutathione peroxidase. Cumenol, water, and oxidized gluthathione were products.

    PMID:4447610 Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1166284 Srivastava SK et al; Biochem J 139: 289-95 (1974)

    Enzymatic reduction of cumene hydroperoxide leads to the formation of cumenol (2-phenylpropan-2-ol) in vitro.

    PMID:4319399 Little CR et al; J Biol Chem 245 (14): 3632-6 (1970)

    Cumene hydroperoxide has known human metabolites that include (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylpropan-2-ylperoxysulfanyl)propan-2-yl]amino]-5-oxopentanoic acid.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

    4.4 Mechanism of Action

    The cumene hydroperoxide-hematin system reacts with 5,5-dimethyl-1-pyrroline-1-oxide to form the nitroxide 5,5-dimethyl-pyrrolidone-(2)-oxyl-(1) (DMPOX). DMPOX is formed via spin trapping of a cumene hydroperoxyl radical followed by an intramolecular carbanion displacement. Activation of carcinogen n-hydroxy-2-acetyl aminofluorene by cumene hydroperoxide-hematin system is most likely mediated by cumene hydroperoxyl radical.

    PMID:6248759 Rosen GM, Rauckman EJ; Mol Pharmacol 17 (2): 233-8 (1980)

    Cumene hydroperoxide oxidized cholesterol to the carcinogen 5,6-epoxide (5,6-alpha-epoxy-5-alpha-cholestan-3-beta-ol).

    Smith LL, Kulig MJ; Cancer Biochem Biophys 1: 79-84 (1975)

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