4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)-

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  • Identifiers

    CAS number
    114687-51-3

    Molecular formula
    C17H25ClO3

    SMILES
    CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 32.53%
    Sweet 26.19%
    Citrus 23.14%
    Savory 22.43%
    Oily 22.23%
    Fresh 20.64%
    Waxy 19.36%
    Milky 19.06%
    Meaty 18.95%
    Woody 18.77%

     

    Flavor
    Bitter 65.53%
    Bland 34.79%
    Odorless 33.28%
    Sweet-like 20.3%
    Cedarleaf 19.15%
    Nitrile 18.9%
    Mild 18.44%
    Oriental 17.87%
    Yeasty 17.33%
    Parsley 17.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    5.53 (weak acid)

    Molecular weight
    312.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    309°C

    Flash point

    • 189.74 ˚C est.

  • Synonyms

    • CEHD
    • 114687-51-3
    • 1-Chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol
    • 4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)-
    • RefChem:911922
    • Chloropanaxydiol
    • 1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
    • SCHEMBL29436148
    • DTXSID10921454
    • CHEBI:169502
    • 1-Chloro-8-(3-heptyloxiranyl)-4,6-Octadiyne-2,3-diol
    • 114687-51-3

  • Applications

    The chemical 4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)- (CAS number: 114687-51-3) is primarily used as an organic synthesis intermediate and a reactive crosslinking agent in specialty polymers and resin systems. It serves as a functional building block for crosslinkable formulations in coatings and adhesives, providing alkyne and epoxide functionalities that enable network formation in polymer and plastics applications. In electronics-related materials, it may be employed for surface modification or integration via click-type chemistries. In research and development, it is commonly evaluated as a platform for synthesizing functional materials and as a precursor for other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 285.38
    methanol 539.6
    isopropanol 114.31
    water 0.26
    ethyl acetate 187.57
    n-propanol 127.55
    acetone 339.45
    n-butanol 104.96
    acetonitrile 106.38
    DMF 204.92
    toluene 17.28
    isobutanol 70.3
    1,4-dioxane 207.94
    methyl acetate 136.87
    THF 441.76
    2-butanone 168.15
    n-pentanol 92.73
    sec-butanol 74.36
    n-hexane 1.8
    ethylene glycol 76.35
    NMP 119.39
    cyclohexane 5.52
    DMSO 861.39
    n-butyl acetate 114.41
    n-octanol 35.14
    chloroform 199.74
    n-propyl acetate 160.61
    acetic acid 368.83
    dichloromethane 259.82
    cyclohexanone 216.3
    propylene glycol 97.57
    isopropyl acetate 136.59
    DMAc 272.55
    2-ethoxyethanol 351.08
    isopentanol 93.86
    n-heptane 2.89
    ethyl formate 115.79
    1,2-dichloroethane 164.64
    n-hexanol 59.73
    2-methoxyethanol 489.65
    isobutyl acetate 102.08
    tetrachloromethane 21.32
    n-pentyl acetate 87.87
    transcutol 920.98
    n-heptanol 39.74
    ethylbenzene 14.29
    MIBK 122.0
    2-propoxyethanol 203.19
    tert-butanol 138.35
    MTBE 87.03
    2-butoxyethanol 139.52
    propionic acid 121.23
    o-xylene 16.37
    formic acid 183.66
    diethyl ether 77.02
    m-xylene 16.4
    p-xylene 18.95
    chlorobenzene 33.87
    dimethyl carbonate 53.37
    n-octane 1.61
    formamide 303.15
    cyclopentanone 242.82
    2-pentanone 168.52
    anisole 63.04
    cyclopentyl methyl ether 97.53
    gamma-butyrolactone 237.49
    1-methoxy-2-propanol 280.33
    pyridine 104.12
    3-pentanone 84.4
    furfural 220.91
    n-dodecane 1.68
    diethylene glycol 230.81
    diisopropyl ether 24.83
    tert-amyl alcohol 90.4
    acetylacetone 299.62
    n-hexadecane 1.91
    acetophenone 90.54
    methyl propionate 108.04
    isopentyl acetate 108.13
    trichloroethylene 282.95
    n-nonanol 33.94
    cyclohexanol 81.54
    benzyl alcohol 76.47
    2-ethylhexanol 36.19
    isooctanol 37.29
    dipropyl ether 42.1
    1,2-dichlorobenzene 41.36
    ethyl lactate 90.29
    propylene carbonate 139.53
    n-methylformamide 163.21
    2-pentanol 58.73
    n-pentane 1.5
    1-propoxy-2-propanol 139.08
    1-methoxy-2-propyl acetate 161.02
    2-(2-methoxypropoxy) propanol 133.03
    mesitylene 12.76
    ε-caprolactone 195.02
    p-cymene 14.96
    epichlorohydrin 355.07
    1,1,1-trichloroethane 93.74
    2-aminoethanol 142.58
    morpholine-4-carbaldehyde 235.02
    sulfolane 313.57
    2,2,4-trimethylpentane 2.55
    2-methyltetrahydrofuran 156.63
    n-hexyl acetate 90.66
    isooctane 2.21
    2-(2-butoxyethoxy)ethanol 207.39
    sec-butyl acetate 94.9
    tert-butyl acetate 153.4
    decalin 3.63
    glycerin 160.21
    diglyme 464.12
    acrylic acid 109.02
    isopropyl myristate 33.64
    n-butyric acid 196.4
    acetyl acetate 128.04
    di(2-ethylhexyl) phthalate 37.94
    ethyl propionate 92.57
    nitromethane 520.2
    1,2-diethoxyethane 179.65
    benzonitrile 65.24
    trioctyl phosphate 28.07
    1-bromopropane 48.22
    gamma-valerolactone 376.52
    n-decanol 23.81
    triethyl phosphate 43.79
    4-methyl-2-pentanol 43.06
    propionitrile 61.49
    vinylene carbonate 121.16
    1,1,2-trichlorotrifluoroethane 319.05
    DMS 80.31
    cumene 12.75
    2-octanol 25.09
    2-hexanone 131.5
    octyl acetate 41.8
    limonene 22.38
    1,2-dimethoxyethane 376.5
    ethyl orthosilicate 41.96
    tributyl phosphate 37.23
    diacetone alcohol 218.74
    N,N-dimethylaniline 42.08
    acrylonitrile 83.66
    aniline 43.21
    1,3-propanediol 213.66
    bromobenzene 32.82
    dibromomethane 119.02
    1,1,2,2-tetrachloroethane 226.64
    2-methyl-cyclohexyl acetate 75.71
    tetrabutyl urea 49.96
    diisobutyl methanol 27.04
    2-phenylethanol 67.78
    styrene 17.23
    dioctyl adipate 62.34
    dimethyl sulfate 104.21
    ethyl butyrate 89.88
    methyl lactate 100.05
    butyl lactate 96.74
    diethyl carbonate 60.9
    propanediol butyl ether 152.98
    triethyl orthoformate 66.06
    p-tert-butyltoluene 14.86
    methyl 4-tert-butylbenzoate 81.13
    morpholine 277.14
    tert-butylamine 50.68
    n-dodecanol 17.44
    dimethoxymethane 219.25
    ethylene carbonate 111.55
    cyrene 134.05
    2-ethoxyethyl acetate 175.24
    2-ethylhexyl acetate 73.98
    1,2,4-trichlorobenzene 55.63
    4-methylpyridine 74.44
    dibutyl ether 45.9
    2,6-dimethyl-4-heptanol 27.04
    DEF 139.31
    dimethyl isosorbide 184.72
    tetrachloroethylene 143.83
    eugenol 89.42
    triacetin 147.6
    span 80 101.58
    1,4-butanediol 96.3
    1,1-dichloroethane 100.72
    2-methyl-1-pentanol 75.5
    methyl formate 112.39
    2-methyl-1-butanol 71.79
    n-decane 2.88
    butyronitrile 73.48
    3,7-dimethyl-1-octanol 41.57
    1-chlorooctane 17.86
    1-chlorotetradecane 6.59
    n-nonane 2.33
    undecane 2.06
    tert-butylcyclohexane 3.38
    cyclooctane 1.89
    cyclopentanol 84.7
    tetrahydropyran 150.93
    tert-amyl methyl ether 58.9
    2,5,8-trioxanonane 257.83
    1-hexene 10.42
    2-isopropoxyethanol 197.05
    2,2,2-trifluoroethanol 114.18
    methyl butyrate 143.18

    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