1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol

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  • Identifiers

    CAS number
    133921-58-1

    Molecular formula
    C17H24O3

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

    Safety labels

  • Odor profile

    Fragrance
    Citrus 28.47%
    Sweet 28.41%
    Metallic 23.46%
    Spicy 23.04%
    Fresh 22.61%
    Odorless 22.22%
    Meaty 21.22%
    Savory 20.8%
    Oily 20.03%
    Floral 19.22%

     

    Flavor
    Bitter 79.24%
    Bland 29.79%
    Odorless 28.77%
    Sweet-like 19.39%
    Nitrile 19.35%
    Cedarleaf 19.29%
    Oriental 18.08%
    Lovage 17.58%
    Parsley 17.45%
    Heather 17.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    5.5 (weak acid)

    Molecular weight
    276.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    363°C

    Flash point

    • 180.59 ˚C est.

  • Synonyms

    • DTXSID201224974
    • 133921-58-1
    • 1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol
    • RefChem:1054187
    • DTXCID601656240
    • Panaquinquecol 2
    • 1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
    • polyacetylene PQ-2
    • 9,10-Epoxy-1-heptadecene-4,6-diyne-3,8-diol
    • PQ 2
    • SCHEMBL31402507
    • CHEBI:173153
    • LMFA05000687
    • 1-(3-Heptyloxiran-2-yl)oct-7-ene-2,4-diyne-1,6-diol
    • 1-(3-Heptyloxiranyl)-7-octene-2,4-diyne-1,6-diol, 9CI
    • 133921-58-1

  • Applications

    Chemical name: 1-(3-Heptyl-2-oxiranyl)-7-octene-2,4-diyne-1,6-diol; CAS 133921-58-1. It is primarily used as a reactive monomer/intermediate in polymer and resin synthesis, serving as a crosslinkable component in epoxy and UV-curable coatings and adhesives; the epoxide and diol functionalities enable network formation after curing, while the alkene and diyne groups provide sites for polymerization or click-type linking in specialty polymers and electronic/optical materials; the alkyl substituent helps tailor compatibility and processability in polymer matrices, making it suitable for high-performance coatings, adhesives, and epoxy resin formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 854.71
    methanol 1134.03
    isopropanol 359.7
    water 0.07
    ethyl acetate 723.48
    n-propanol 421.21
    acetone 937.29
    n-butanol 323.6
    acetonitrile 285.56
    DMF 458.28
    toluene 56.69
    isobutanol 204.54
    1,4-dioxane 400.83
    methyl acetate 447.8
    THF 1141.75
    2-butanone 602.8
    n-pentanol 207.58
    sec-butanol 241.35
    n-hexane 4.5
    ethylene glycol 98.84
    NMP 233.05
    cyclohexane 10.64
    DMSO 1412.38
    n-butyl acetate 288.54
    n-octanol 48.79
    chloroform 376.23
    n-propyl acetate 325.71
    acetic acid 500.96
    dichloromethane 489.08
    cyclohexanone 463.96
    propylene glycol 178.28
    isopropyl acetate 381.7
    DMAc 478.08
    2-ethoxyethanol 557.89
    isopentanol 243.36
    n-heptane 4.36
    ethyl formate 236.27
    1,2-dichloroethane 424.18
    n-hexanol 155.94
    2-methoxyethanol 961.45
    isobutyl acetate 186.04
    tetrachloromethane 34.03
    n-pentyl acetate 147.82
    transcutol 1296.23
    n-heptanol 57.08
    ethylbenzene 30.46
    MIBK 293.14
    2-propoxyethanol 419.53
    tert-butanol 339.45
    MTBE 287.49
    2-butoxyethanol 190.33
    propionic acid 281.71
    o-xylene 35.63
    formic acid 209.15
    diethyl ether 358.11
    m-xylene 42.24
    p-xylene 35.06
    chlorobenzene 88.03
    dimethyl carbonate 126.12
    n-octane 2.42
    formamide 412.97
    cyclopentanone 651.06
    2-pentanone 584.27
    anisole 117.75
    cyclopentyl methyl ether 280.3
    gamma-butyrolactone 543.58
    1-methoxy-2-propanol 642.29
    pyridine 251.77
    3-pentanone 272.34
    furfural 350.05
    n-dodecane 2.39
    diethylene glycol 360.39
    diisopropyl ether 78.99
    tert-amyl alcohol 232.46
    acetylacetone 681.13
    n-hexadecane 2.75
    acetophenone 151.86
    methyl propionate 390.04
    isopentyl acetate 236.04
    trichloroethylene 601.4
    n-nonanol 46.78
    cyclohexanol 178.28
    benzyl alcohol 131.54
    2-ethylhexanol 71.1
    isooctanol 52.85
    dipropyl ether 93.51
    1,2-dichlorobenzene 87.3
    ethyl lactate 132.51
    propylene carbonate 271.17
    n-methylformamide 356.18
    2-pentanol 195.16
    n-pentane 4.68
    1-propoxy-2-propanol 259.38
    1-methoxy-2-propyl acetate 336.61
    2-(2-methoxypropoxy) propanol 173.41
    mesitylene 27.24
    ε-caprolactone 388.9
    p-cymene 24.92
    epichlorohydrin 829.13
    1,1,1-trichloroethane 207.06
    2-aminoethanol 240.18
    morpholine-4-carbaldehyde 344.81
    sulfolane 556.65
    2,2,4-trimethylpentane 6.13
    2-methyltetrahydrofuran 513.51
    n-hexyl acetate 145.25
    isooctane 6.01
    2-(2-butoxyethoxy)ethanol 266.81
    sec-butyl acetate 206.63
    tert-butyl acetate 358.31
    decalin 6.81
    glycerin 211.68
    diglyme 537.32
    acrylic acid 207.3
    isopropyl myristate 52.66
    n-butyric acid 455.92
    acetyl acetate 309.28
    di(2-ethylhexyl) phthalate 49.7
    ethyl propionate 212.86
    nitromethane 938.62
    1,2-diethoxyethane 344.1
    benzonitrile 116.95
    trioctyl phosphate 36.61
    1-bromopropane 158.17
    gamma-valerolactone 722.34
    n-decanol 32.96
    triethyl phosphate 67.04
    4-methyl-2-pentanol 116.06
    propionitrile 188.88
    vinylene carbonate 203.51
    1,1,2-trichlorotrifluoroethane 466.2
    DMS 155.88
    cumene 24.27
    2-octanol 36.86
    2-hexanone 270.25
    octyl acetate 64.57
    limonene 39.36
    1,2-dimethoxyethane 568.4
    ethyl orthosilicate 64.61
    tributyl phosphate 51.28
    diacetone alcohol 426.77
    N,N-dimethylaniline 62.6
    acrylonitrile 221.51
    aniline 108.8
    1,3-propanediol 399.84
    bromobenzene 84.65
    dibromomethane 253.88
    1,1,2,2-tetrachloroethane 442.63
    2-methyl-cyclohexyl acetate 117.81
    tetrabutyl urea 64.65
    diisobutyl methanol 53.34
    2-phenylethanol 118.29
    styrene 38.67
    dioctyl adipate 82.99
    dimethyl sulfate 188.25
    ethyl butyrate 178.9
    methyl lactate 191.06
    butyl lactate 124.89
    diethyl carbonate 107.41
    propanediol butyl ether 169.57
    triethyl orthoformate 105.7
    p-tert-butyltoluene 24.55
    methyl 4-tert-butylbenzoate 102.77
    morpholine 629.24
    tert-butylamine 128.21
    n-dodecanol 24.48
    dimethoxymethane 515.52
    ethylene carbonate 192.27
    cyrene 156.42
    2-ethoxyethyl acetate 301.38
    2-ethylhexyl acetate 158.23
    1,2,4-trichlorobenzene 109.89
    4-methylpyridine 193.62
    dibutyl ether 77.26
    2,6-dimethyl-4-heptanol 53.34
    DEF 322.41
    dimethyl isosorbide 243.53
    tetrachloroethylene 254.89
    eugenol 107.29
    triacetin 180.12
    span 80 124.59
    1,4-butanediol 144.8
    1,1-dichloroethane 310.15
    2-methyl-1-pentanol 164.69
    methyl formate 228.01
    2-methyl-1-butanol 194.97
    n-decane 3.92
    butyronitrile 214.4
    3,7-dimethyl-1-octanol 65.43
    1-chlorooctane 27.42
    1-chlorotetradecane 10.09
    n-nonane 3.28
    undecane 2.94
    tert-butylcyclohexane 6.37
    cyclooctane 3.59
    cyclopentanol 189.36
    tetrahydropyran 474.78
    tert-amyl methyl ether 170.6
    2,5,8-trioxanonane 305.7
    1-hexene 31.54
    2-isopropoxyethanol 312.56
    2,2,2-trifluoroethanol 132.31
    methyl butyrate 297.39

    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