tert-Butyl hydroperoxide

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  • Identifiers

    CAS number
    75-91-2

    Molecular formula
    C4H10O2

    SMILES
    CC(C)(C)OO

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Ethereal 65.09%
    Fermented 57.63%
    Alcoholic 51.66%
    Solvent 48.57%
    Camphoreous 44.27%
    Mint 37.02%
    Musty 33.46%
    Pungent 31.92%
    Fruity 30.69%
    Sweaty 27.16%

     

    Flavor
    Bitter 45.09%
    Sweet 39.08%
    Pungent 35.81%
    Ether 34.78%
    Fruity 33.33%
    Ethereal 31.27%
    Green 28.23%
    Alcoholic 28.03%
    Solvent 27.19%
    Oily 26.57%

     

    Odor impact est.
    Medium

    Odor threshold

    • Odor Threshold Low: 0.05 [ppm]

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    9.66 (weak base)

    Molecular weight
    90.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • 18 °F (NTP, 1992)
    • -8 °C
    • MP: 6 °C
    • -3 °C

    Boiling point

    • 192 °F at 760 mmHg (decomposes); 104 °F at 23 mmHg (NTP, 1992)
    • BP: 89 °C (decomposes)
    • BP: 35 °C at 20 mm Hg
    • BP: 40 °C at 23 mm Hg

    Flash point

    • 18.75 ˚C est.
    • 80 °F (NTP, 1992)
    • 43 °(may explode on heating)
    • Less than 80 °F (less than 27 °C) /closed cup/
    • 43 °C

    Solubility expt.

    • greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)
    • Soluble in water
    • Moderately soluble in water
    • Slightly soluble in water
    • Soluble in ethanol, ethyl ether, carbon tetrachloride, chloroform
    • For more Solubility (Complete) data for tert-Butyl hydroperoxide (7 total), please visit the HSDB record page.
    • Solubility in water: miscible

  • Synonyms

    • TERT-BUTYL HYDROPEROXIDE
    • 75-91-2
    • TBHP
    • T-Butyl hydroperoxide
    • tert-Butylhydroperoxide
    • Perbutyl H
    • 2-Hydroperoxy-2-methylpropane
    • t-Butylhydroperoxide
    • Cadox TBH
    • 1,1-Dimethylethyl hydroperoxide
    • Hydroperoxide, 1,1-dimethylethyl
    • Terc. butylhydroperoxid
    • Hydroperoxyde de butyle tertiaire
    • Hydroperoxide, tert-butyl
    • Tertiary butyl hydroperoxide
    • Trigonox a-75
    • 1,1-Dimethylethylhydroperoxide
    • Perbutyl H 69T
    • Luperox TBH 70X
    • terc.Butylhydroperoxid
    • Trigonox A-W 70
    • tert Butylhydroperoxide
    • DE 488
    • NSC-672
    • 955VYL842B
    • KAYABUTYL H 70
    • DTXSID9024693
    • CHEBI:64090
    • t Butylhydroperoxide
    • t Butyl Hydroperoxide
    • Hydroperoxide, t-Butyl
    • tert Butyl Hydroperoxide
    • tertiary Butylhydroperoxide
    • RefChem:6291
    • DTXCID504693
    • 200-915-7
    • tertiary-Butylhydroperoxide
    • tert-Butyl hydrogen peroxide
    • Slimicide DE-488
    • TBHP-70
    • Trigonox A-W70
    • tert-Butyl-hydroperoxide
    • 2-methylpropane-2-peroxol
    • NSC 672
    • t-BuOOH
    • Tertiary-butyl hydroperoxide
    • Dimethylethyl hydroperoxide
    • T-Hydro
    • MFCD00002130
    • tert-Butyl Hydroperoxide (70% in Water)
    • Caswell No. 130BB
    • Trigonox A-75 [Czech]
    • tBOOH
    • terc.Butylhydroperoxid [Czech]
    • CCRIS 5892
    • HSDB 837
    • terc. Butylhydroperoxid [Czech]
    • tert-Butyl Hydroperoxide (5-6 M in Decane)
    • EINECS 200-915-7
    • DE-488
    • BRN 1098280
    • Hydroperoxyde de butyle tertiaire [French]
    • UNII-955VYL842B
    • AI3-50541
    • 2-hydroperoxy-2-methyl-propane
    • Kayabutyl H
    • tBuOOH
    • tert-BuOOH
    • Hydroperoxide, 1,1-dimethylethyl-
    • Perbutyl H 69
    • Perbutyl H 80
    • t-butyl-hydroperoxide
    • terbutyl hydroperoxide
    • tert-butyhydroperoxide
    • tert-C4H9OOH
    • t-butyl hydrogenperoxide
    • t-butyl-hydrogenperoxide
    • tert.-butylhydroperoxide
    • tert.butyl hydroperoxide
    • tertiarybutylhydroperoxide
    • tertbutylhydrogen peroxide
    • t-butyl hydrogen peroxide
    • tert.-butyl hydroperoxide
    • DSSTox_CID_4693
    • tert-butylhydrogen peroxide
    • EC 200-915-7
    • 75-91-2(water)
    • DSSTox_RID_78866
    • DSSTox_GSID_31209
    • SCHEMBL20212
    • tertiary butyl hydro peroxide
    • Hydroperoxide,1-dimethylethyl
    • Trigonox A-80 (Salt/Mix)
    • UN 2093 (Salt/Mix)
    • UN 2094 (Salt/Mix)
    • SCHEMBL180050
    • USP -800 (Salt/Mix)
    • CHEMBL348399
    • NSC672
    • SCHEMBL31240931
    • tert-Butyl hydroperoxide (8CI)
    • tert-Butyl hydroperoxide, >90% with water [Forbidden]
    • WLN: QOX1&1&1
    • 2-Methyl-prop-2-yl-hydroperoxide
    • Tox21_200838
    • Aztec t-butyl Hydroperoxide-70, Aq
    • TERT-BUTYL HYDROPEROXIDE [II]
    • TERT-BUTYL HYDROPEROXIDE [MI]
    • AKOS000121070
    • TERT-BUTYL HYDROPEROXIDE [HSDB]
    • tert-Butyl hydroperoxide, 70% in water
    • NCGC00090725-01
    • NCGC00090725-02
    • NCGC00090725-03
    • NCGC00258392-01
    • tert-Butyl hydroperoxide aqueous solution
    • Hydroperoxide, 1,1-dimethylethyl (9CI)
    • tert-Butyl hydroperoxide, >90% with water
    • B3153
    • NS00004543
    • Q286326
    • tert-Butyl hydroperoxide solution 70 wt. % in H2O
    • F1905-8242
    • 75-91-2

  • Applications

    tert-Butyl hydroperoxide (TBHP, CAS 75-91-2) is a versatile organic peroxide used primarily as an oxidant and radical initiator in industry. It serves as a radical initiator for polymerization of vinyl monomers in the production of plastics, adhesives, and coatings. It functions as an oxidant in selective organic oxidations, including oxidation of sulfides to sulfoxides and sulfones and oxidation of alcohols to carbonyls, often under catalytic conditions. It is employed in the epoxidation of alkenes to epoxides, enabling synthesis of epoxides for polymers, coatings, and fine chemicals. It is also used as an oxidant in the synthesis of pharmaceutical intermediates and other specialty chemicals. In coatings and inks formulations, TBHP can be used to initiate polymerization or to control oxidative processes during formulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 472.64
    methanol 651.99
    isopropanol 355.82
    water 112.95
    ethyl acetate 241.24
    n-propanol 299.88
    acetone 319.66
    n-butanol 258.55
    acetonitrile 336.86
    DMF 421.18
    toluene 66.3
    isobutanol 221.96
    1,4-dioxane 292.9
    methyl acetate 304.8
    THF 333.61
    2-butanone 267.11
    n-pentanol 156.3
    sec-butanol 303.39
    n-hexane 63.33
    ethylene glycol 221.53
    NMP 408.99
    cyclohexane 38.72
    DMSO 252.98
    n-butyl acetate 121.74
    n-octanol 150.61
    chloroform 637.5
    n-propyl acetate 123.02
    acetic acid 638.97
    dichloromethane 412.42
    cyclohexanone 226.46
    propylene glycol 288.96
    isopropyl acetate 156.12
    DMAc 470.9
    2-ethoxyethanol 261.4
    isopentanol 196.58
    n-heptane 40.06
    ethyl formate 190.15
    1,2-dichloroethane 186.47
    n-hexanol 179.18
    2-methoxyethanol 464.75
    isobutyl acetate 81.49
    tetrachloromethane 188.54
    n-pentyl acetate 100.4
    transcutol 522.56
    n-heptanol 120.57
    ethylbenzene 62.83
    MIBK 121.67
    2-propoxyethanol 281.3
    tert-butanol 404.77
    MTBE 221.09
    2-butoxyethanol 200.97
    propionic acid 407.06
    o-xylene 72.2
    formic acid 423.53
    diethyl ether 188.8
    m-xylene 62.87
    p-xylene 93.9
    chlorobenzene 96.52
    dimethyl carbonate 110.46
    n-octane 21.58
    formamide 397.29
    cyclopentanone 289.47
    2-pentanone 181.79
    anisole 131.56
    cyclopentyl methyl ether 167.84
    gamma-butyrolactone 366.02
    1-methoxy-2-propanol 345.94
    pyridine 180.55
    3-pentanone 163.53
    furfural 332.39
    n-dodecane 16.93
    diethylene glycol 256.12
    diisopropyl ether 80.75
    tert-amyl alcohol 356.74
    acetylacetone 205.48
    n-hexadecane 17.65
    acetophenone 134.09
    methyl propionate 212.71
    isopentyl acetate 111.81
    trichloroethylene 380.94
    n-nonanol 129.32
    cyclohexanol 193.97
    benzyl alcohol 120.87
    2-ethylhexanol 119.52
    isooctanol 97.04
    dipropyl ether 109.79
    1,2-dichlorobenzene 105.41
    ethyl lactate 120.02
    propylene carbonate 249.76
    n-methylformamide 350.45
    2-pentanol 202.92
    n-pentane 56.12
    1-propoxy-2-propanol 216.1
    1-methoxy-2-propyl acetate 150.18
    2-(2-methoxypropoxy) propanol 206.14
    mesitylene 47.14
    ε-caprolactone 255.4
    p-cymene 53.4
    epichlorohydrin 282.26
    1,1,1-trichloroethane 285.62
    2-aminoethanol 342.56
    morpholine-4-carbaldehyde 403.66
    sulfolane 337.8
    2,2,4-trimethylpentane 38.58
    2-methyltetrahydrofuran 274.65
    n-hexyl acetate 180.15
    isooctane 23.28
    2-(2-butoxyethoxy)ethanol 250.29
    sec-butyl acetate 102.35
    tert-butyl acetate 163.68
    decalin 33.57
    glycerin 341.91
    diglyme 354.54
    acrylic acid 366.92
    isopropyl myristate 76.34
    n-butyric acid 335.45
    acetyl acetate 194.2
    di(2-ethylhexyl) phthalate 76.43
    ethyl propionate 139.26
    nitromethane 668.35
    1,2-diethoxyethane 140.33
    benzonitrile 122.5
    trioctyl phosphate 58.83
    1-bromopropane 147.36
    gamma-valerolactone 375.21
    n-decanol 92.11
    triethyl phosphate 70.92
    4-methyl-2-pentanol 121.51
    propionitrile 219.28
    vinylene carbonate 216.97
    1,1,2-trichlorotrifluoroethane 410.97
    DMS 133.42
    cumene 58.57
    2-octanol 95.24
    2-hexanone 133.16
    octyl acetate 99.67
    limonene 74.95
    1,2-dimethoxyethane 288.4
    ethyl orthosilicate 71.61
    tributyl phosphate 73.71
    diacetone alcohol 233.65
    N,N-dimethylaniline 115.03
    acrylonitrile 253.8
    aniline 127.36
    1,3-propanediol 324.19
    bromobenzene 80.47
    dibromomethane 277.08
    1,1,2,2-tetrachloroethane 351.81
    2-methyl-cyclohexyl acetate 104.06
    tetrabutyl urea 88.86
    diisobutyl methanol 71.81
    2-phenylethanol 120.62
    styrene 63.87
    dioctyl adipate 106.19
    dimethyl sulfate 155.72
    ethyl butyrate 109.9
    methyl lactate 182.96
    butyl lactate 114.71
    diethyl carbonate 81.65
    propanediol butyl ether 236.17
    triethyl orthoformate 90.7
    p-tert-butyltoluene 55.14
    methyl 4-tert-butylbenzoate 160.36
    morpholine 353.54
    tert-butylamine 275.5
    n-dodecanol 68.54
    dimethoxymethane 216.09
    ethylene carbonate 173.81
    cyrene 175.82
    2-ethoxyethyl acetate 131.93
    2-ethylhexyl acetate 90.61
    1,2,4-trichlorobenzene 141.92
    4-methylpyridine 181.73
    dibutyl ether 112.58
    2,6-dimethyl-4-heptanol 71.81
    DEF 233.65
    dimethyl isosorbide 246.51
    tetrachloroethylene 266.19
    eugenol 157.74
    triacetin 198.89
    span 80 199.33
    1,4-butanediol 135.09
    1,1-dichloroethane 277.31
    2-methyl-1-pentanol 147.95
    methyl formate 248.47
    2-methyl-1-butanol 210.69
    n-decane 29.08
    butyronitrile 186.66
    3,7-dimethyl-1-octanol 134.96
    1-chlorooctane 79.98
    1-chlorotetradecane 33.07
    n-nonane 29.79
    undecane 21.5
    tert-butylcyclohexane 41.37
    cyclooctane 19.15
    cyclopentanol 241.9
    tetrahydropyran 221.7
    tert-amyl methyl ether 197.13
    2,5,8-trioxanonane 246.33
    1-hexene 113.27
    2-isopropoxyethanol 189.0
    2,2,2-trifluoroethanol 383.81
    methyl butyrate 165.06

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction