1-Octen-3-hydroperoxide

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  • Identifiers

    CAS number
    72755-76-1

    Molecular formula
    C8H16O2

    SMILES
    CCCCCC(C=C)OO

  • Odor profile

    Fragrance
    Green 74.97%
    Fruity 54.53%
    Mushroom 47.26%
    Earthy 46.72%
    Herbal 45.51%
    Fresh 44.67%
    Metallic 43.29%
    Oily 39.31%
    Sweet 39.02%
    Fatty 35.43%

     

    Flavor
    Green 61.71%
    Oily 39.24%
    Herbal 36.43%
    Mushroom 36.21%
    Earthy 34.72%
    Fatty 27.88%
    Fresh 27.83%
    Fruity 27.14%
    Vegetable 26.91%
    Metallic 25.9%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.11 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    187°C

    Flash point

    • 62.54 ˚C est.

  • Synonyms

    • 1-octen-3-hydroperoxide
    • DTXSID501017497
    • 72755-76-1
    • 3-hydroperoxy-1-octene
    • SCHEMBL2680626
    • DTXCID801475692

  • Applications

    1-Octen-3-hydroperoxide (CAS 72755-76-1) is an organic hydroperoxide primarily used as a free-radical initiator in polymerization and crosslinking processes for plastics, coatings, and inks. It also serves as an organic synthesis intermediate to access oxidized derivatives and other functional organics. In polymer/adhesive and coating formulations, it can act as an initiating or processing aid to promote network formation through peroxide decomposition. Additionally, 1-Octen-3-hydroperoxide is considered an intermediate in organic synthesis, enabling subsequent oxidation steps to produce oxidized products or functionalized derivatives. In research and development, it is used as a reference material for lipid-oxidation models or as a precursor in oxidative synthesis. Handling and use are subject to local regulations and formulation limits due to the inherent instability of hydroperoxides, with appropriate temperature control and decomposition management.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2759.8
    methanol 2963.08
    isopropanol 2414.76
    water 0.26
    ethyl acetate 3363.41
    n-propanol 2217.97
    acetone 5099.42
    n-butanol 2217.2
    acetonitrile 2261.28
    DMF 2978.56
    toluene 740.12
    isobutanol 1726.27
    1,4-dioxane 3031.38
    methyl acetate 2326.4
    THF 4627.2
    2-butanone 3424.15
    n-pentanol 1417.84
    sec-butanol 2022.21
    n-hexane 569.67
    ethylene glycol 282.36
    NMP 2455.42
    cyclohexane 720.09
    DMSO 4284.85
    n-butyl acetate 2826.12
    n-octanol 551.53
    chloroform 3268.64
    n-propyl acetate 2104.96
    acetic acid 2009.95
    dichloromethane 3362.81
    cyclohexanone 4738.1
    propylene glycol 471.18
    isopropyl acetate 1711.33
    DMAc 1508.92
    2-ethoxyethanol 1463.36
    isopentanol 1992.2
    n-heptane 230.31
    ethyl formate 1517.5
    1,2-dichloroethane 2898.5
    n-hexanol 1755.4
    2-methoxyethanol 2454.66
    isobutyl acetate 950.95
    tetrachloromethane 672.1
    n-pentyl acetate 1078.24
    transcutol 6330.82
    n-heptanol 503.63
    ethylbenzene 560.85
    MIBK 1410.03
    2-propoxyethanol 2067.45
    tert-butanol 2777.12
    MTBE 2367.17
    2-butoxyethanol 866.21
    propionic acid 1665.95
    o-xylene 507.63
    formic acid 414.3
    diethyl ether 3002.29
    m-xylene 626.04
    p-xylene 659.19
    chlorobenzene 1386.8
    dimethyl carbonate 417.59
    n-octane 77.01
    formamide 741.59
    cyclopentanone 4107.82
    2-pentanone 3048.0
    anisole 973.4
    cyclopentyl methyl ether 2503.34
    gamma-butyrolactone 3840.61
    1-methoxy-2-propanol 1974.84
    pyridine 2335.33
    3-pentanone 1765.77
    furfural 2417.17
    n-dodecane 46.82
    diethylene glycol 1088.92
    diisopropyl ether 823.95
    tert-amyl alcohol 2100.72
    acetylacetone 2340.25
    n-hexadecane 56.99
    acetophenone 920.42
    methyl propionate 1812.98
    isopentyl acetate 2073.02
    trichloroethylene 4950.94
    n-nonanol 458.77
    cyclohexanol 2205.13
    benzyl alcohol 755.51
    2-ethylhexanol 1090.86
    isooctanol 433.48
    dipropyl ether 1335.9
    1,2-dichlorobenzene 1240.04
    ethyl lactate 493.89
    propylene carbonate 1825.71
    n-methylformamide 1628.41
    2-pentanol 1625.31
    n-pentane 372.64
    1-propoxy-2-propanol 1748.46
    1-methoxy-2-propyl acetate 1695.92
    2-(2-methoxypropoxy) propanol 914.61
    mesitylene 434.18
    ε-caprolactone 3213.96
    p-cymene 358.97
    epichlorohydrin 3837.87
    1,1,1-trichloroethane 2791.16
    2-aminoethanol 693.51
    morpholine-4-carbaldehyde 2119.39
    sulfolane 3738.14
    2,2,4-trimethylpentane 148.19
    2-methyltetrahydrofuran 4255.73
    n-hexyl acetate 1426.64
    isooctane 140.35
    2-(2-butoxyethoxy)ethanol 1329.42
    sec-butyl acetate 1188.26
    tert-butyl acetate 1706.17
    decalin 245.59
    glycerin 545.67
    diglyme 2341.05
    acrylic acid 1103.18
    isopropyl myristate 452.0
    n-butyric acid 2925.14
    acetyl acetate 1309.27
    di(2-ethylhexyl) phthalate 346.02
    ethyl propionate 1492.76
    nitromethane 3827.93
    1,2-diethoxyethane 2260.95
    benzonitrile 1288.04
    trioctyl phosphate 275.25
    1-bromopropane 2015.01
    gamma-valerolactone 3871.99
    n-decanol 324.28
    triethyl phosphate 416.88
    4-methyl-2-pentanol 774.45
    propionitrile 1870.7
    vinylene carbonate 1504.29
    1,1,2-trichlorotrifluoroethane 1920.67
    DMS 897.27
    cumene 347.3
    2-octanol 403.21
    2-hexanone 2178.77
    octyl acetate 533.69
    limonene 668.47
    1,2-dimethoxyethane 2597.01
    ethyl orthosilicate 436.53
    tributyl phosphate 425.6
    diacetone alcohol 1556.54
    N,N-dimethylaniline 529.7
    acrylonitrile 2054.0
    aniline 1013.4
    1,3-propanediol 1184.26
    bromobenzene 1429.17
    dibromomethane 2537.31
    1,1,2,2-tetrachloroethane 3569.39
    2-methyl-cyclohexyl acetate 864.82
    tetrabutyl urea 496.43
    diisobutyl methanol 581.66
    2-phenylethanol 853.86
    styrene 717.97
    dioctyl adipate 624.0
    dimethyl sulfate 701.0
    ethyl butyrate 1474.52
    methyl lactate 588.67
    butyl lactate 779.81
    diethyl carbonate 763.91
    propanediol butyl ether 926.77
    triethyl orthoformate 792.66
    p-tert-butyltoluene 348.87
    methyl 4-tert-butylbenzoate 626.72
    morpholine 3918.05
    tert-butylamine 1710.26
    n-dodecanol 234.21
    dimethoxymethane 1670.46
    ethylene carbonate 1328.15
    cyrene 675.73
    2-ethoxyethyl acetate 1332.94
    2-ethylhexyl acetate 1435.26
    1,2,4-trichlorobenzene 1327.2
    4-methylpyridine 2516.45
    dibutyl ether 1135.22
    2,6-dimethyl-4-heptanol 581.66
    DEF 2452.77
    dimethyl isosorbide 1488.36
    tetrachloroethylene 2260.45
    eugenol 637.77
    triacetin 998.39
    span 80 831.17
    1,4-butanediol 441.75
    1,1-dichloroethane 3139.8
    2-methyl-1-pentanol 1257.0
    methyl formate 1178.2
    2-methyl-1-butanol 1717.7
    n-decane 93.7
    butyronitrile 2418.83
    3,7-dimethyl-1-octanol 661.73
    1-chlorooctane 422.41
    1-chlorotetradecane 144.22
    n-nonane 101.78
    undecane 64.14
    tert-butylcyclohexane 224.32
    cyclooctane 176.41
    cyclopentanol 2138.59
    tetrahydropyran 4749.82
    tert-amyl methyl ether 1497.25
    2,5,8-trioxanonane 1379.7
    1-hexene 1712.69
    2-isopropoxyethanol 1099.86
    2,2,2-trifluoroethanol 447.66
    methyl butyrate 2263.73

    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