(3R,8E,10S)-10-Hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-OL

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  • Identifiers

    CAS number
    141947-42-4

    Molecular formula
    C17H24O3

    SMILES
    CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=C)O)OO

    Safety labels

  • Odor profile

    Fragrance
    Sweet 35.47%
    Metallic 28.76%
    Citrus 26.96%
    Spicy 26.24%
    Fresh 25.91%
    Green 25.88%
    Floral 25.72%
    Waxy 21.17%
    Oily 21.1%
    Herbal 20.46%

     

    Flavor
    Bitter 75.59%
    Odorless 29.12%
    Bland 26.13%
    Nitrile 20.51%
    Sweet-like 19.36%
    Cedarleaf 19.31%
    Oriental 19.17%
    Parsley 18.01%
    Lovage 17.94%
    Heather 17.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    6.76 (neutral)

    Molecular weight
    276.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    323°C

    Flash point

    • 183.61 ˚C est.

  • Synonyms

    • 141947-42-4
    • (3R,8E,10S)-10-HYDROPEROXYHEPTADECA-1,8-DIEN-4,6-DIYN-3-OL
    • (3R,10S,8E)-10-Hydroperoxy-1,8-heptadecadiene-4,6-diyn-3-ol
    • orb1990973
    • DTXSID401189653
    • AKOS032948953
    • FS-8632
    • (3R,8E,10S)-10-Hydroperoxyheptadeca-1,8-diene-4,6-diyn-3-ol
    • 141947-42-4

  • Applications

    CAS 141947-42-4, (3R,8E,10S)-10-Hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-OL, is a hydroperoxide-containing diyne that serves as a reactive intermediate and building block in specialty chemical syntheses. In industry, it is commonly evaluated as a radical initiator for polymerization and curing processes; as a crosslinking/functional building block for polymer networks, coatings and UV-curable formulations; as a precursor for the development of conjugated or photoactive materials relevant to electronics; and as a synthetic intermediate in pharmaceutical research. Its exact use is formulation- and regulation-dependent, and handling must comply with local guidelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 485.63
    methanol 640.87
    isopropanol 263.97
    water 0.02
    ethyl acetate 1074.39
    n-propanol 304.67
    acetone 1221.94
    n-butanol 247.7
    acetonitrile 348.8
    DMF 843.37
    toluene 159.95
    isobutanol 165.47
    1,4-dioxane 525.98
    methyl acetate 603.3
    THF 1607.06
    2-butanone 833.14
    n-pentanol 200.39
    sec-butanol 241.63
    n-hexane 14.9
    ethylene glycol 34.76
    NMP 579.53
    cyclohexane 31.11
    DMSO 2046.65
    n-butyl acetate 437.59
    n-octanol 61.43
    chloroform 648.11
    n-propyl acetate 513.08
    acetic acid 348.35
    dichloromethane 911.9
    cyclohexanone 860.1
    propylene glycol 97.99
    isopropyl acetate 522.98
    DMAc 869.53
    2-ethoxyethanol 490.6
    isopentanol 217.81
    n-heptane 10.09
    ethyl formate 258.01
    1,2-dichloroethane 856.17
    n-hexanol 156.67
    2-methoxyethanol 731.63
    isobutyl acetate 265.24
    tetrachloromethane 67.2
    n-pentyl acetate 223.63
    transcutol 2304.63
    n-heptanol 58.95
    ethylbenzene 87.47
    MIBK 408.56
    2-propoxyethanol 426.39
    tert-butanol 309.88
    MTBE 394.21
    2-butoxyethanol 198.41
    propionic acid 249.87
    o-xylene 93.65
    formic acid 88.56
    diethyl ether 590.62
    m-xylene 110.95
    p-xylene 91.7
    chlorobenzene 213.76
    dimethyl carbonate 184.81
    n-octane 5.14
    formamide 237.79
    cyclopentanone 1178.34
    2-pentanone 887.98
    anisole 246.6
    cyclopentyl methyl ether 618.77
    gamma-butyrolactone 945.5
    1-methoxy-2-propanol 643.65
    pyridine 450.37
    3-pentanone 544.29
    furfural 607.05
    n-dodecane 4.51
    diethylene glycol 271.29
    diisopropyl ether 132.6
    tert-amyl alcohol 273.15
    acetylacetone 1018.03
    n-hexadecane 5.33
    acetophenone 291.51
    methyl propionate 662.7
    isopentyl acetate 354.62
    trichloroethylene 1246.81
    n-nonanol 59.35
    cyclohexanol 246.67
    benzyl alcohol 179.34
    2-ethylhexanol 102.69
    isooctanol 59.88
    dipropyl ether 185.22
    1,2-dichlorobenzene 210.71
    ethyl lactate 166.81
    propylene carbonate 422.84
    n-methylformamide 368.66
    2-pentanol 198.57
    n-pentane 11.14
    1-propoxy-2-propanol 331.64
    1-methoxy-2-propyl acetate 491.0
    2-(2-methoxypropoxy) propanol 254.4
    mesitylene 66.18
    ε-caprolactone 634.73
    p-cymene 52.49
    epichlorohydrin 1346.06
    1,1,1-trichloroethane 461.94
    2-aminoethanol 128.01
    morpholine-4-carbaldehyde 585.57
    sulfolane 1146.08
    2,2,4-trimethylpentane 12.69
    2-methyltetrahydrofuran 849.36
    n-hexyl acetate 258.63
    isooctane 10.75
    2-(2-butoxyethoxy)ethanol 378.85
    sec-butyl acetate 339.03
    tert-butyl acetate 566.1
    decalin 20.99
    glycerin 119.79
    diglyme 815.13
    acrylic acid 171.01
    isopropyl myristate 89.29
    n-butyric acid 430.71
    acetyl acetate 458.02
    di(2-ethylhexyl) phthalate 77.27
    ethyl propionate 432.59
    nitromethane 1054.42
    1,2-diethoxyethane 623.51
    benzonitrile 204.59
    trioctyl phosphate 54.43
    1-bromopropane 373.13
    gamma-valerolactone 1085.3
    n-decanol 42.83
    triethyl phosphate 123.77
    4-methyl-2-pentanol 111.56
    propionitrile 231.61
    vinylene carbonate 315.6
    1,1,2-trichlorotrifluoroethane 616.09
    DMS 268.47
    cumene 59.96
    2-octanol 45.8
    2-hexanone 434.67
    octyl acetate 105.99
    limonene 88.93
    1,2-dimethoxyethane 784.83
    ethyl orthosilicate 116.73
    tributyl phosphate 85.41
    diacetone alcohol 537.98
    N,N-dimethylaniline 143.36
    acrylonitrile 276.98
    aniline 177.19
    1,3-propanediol 210.74
    bromobenzene 227.17
    dibromomethane 539.82
    1,1,2,2-tetrachloroethane 938.42
    2-methyl-cyclohexyl acetate 203.94
    tetrabutyl urea 115.99
    diisobutyl methanol 75.82
    2-phenylethanol 157.57
    styrene 114.95
    dioctyl adipate 160.05
    dimethyl sulfate 340.07
    ethyl butyrate 330.99
    methyl lactate 215.73
    butyl lactate 180.42
    diethyl carbonate 191.09
    propanediol butyl ether 205.97
    triethyl orthoformate 188.4
    p-tert-butyltoluene 53.45
    methyl 4-tert-butylbenzoate 193.78
    morpholine 771.76
    tert-butylamine 142.98
    n-dodecanol 32.57
    dimethoxymethane 795.58
    ethylene carbonate 268.5
    cyrene 227.99
    2-ethoxyethyl acetate 429.87
    2-ethylhexyl acetate 256.06
    1,2,4-trichlorobenzene 254.74
    4-methylpyridine 421.83
    dibutyl ether 160.27
    2,6-dimethyl-4-heptanol 75.82
    DEF 666.1
    dimethyl isosorbide 456.53
    tetrachloroethylene 493.28
    eugenol 182.95
    triacetin 309.95
    span 80 193.58
    1,4-butanediol 82.16
    1,1-dichloroethane 578.74
    2-methyl-1-pentanol 193.91
    methyl formate 258.79
    2-methyl-1-butanol 193.23
    n-decane 7.77
    butyronitrile 264.23
    3,7-dimethyl-1-octanol 88.1
    1-chlorooctane 51.86
    1-chlorotetradecane 19.32
    n-nonane 7.13
    undecane 5.65
    tert-butylcyclohexane 18.89
    cyclooctane 8.96
    cyclopentanol 234.25
    tetrahydropyran 752.49
    tert-amyl methyl ether 285.87
    2,5,8-trioxanonane 482.06
    1-hexene 99.97
    2-isopropoxyethanol 323.62
    2,2,2-trifluoroethanol 83.41
    methyl butyrate 555.19

    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