(3R,4E)-8-[(2R,3S)-3-Heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol

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  • Identifiers

    CAS number
    141947-40-2

    Molecular formula
    C17H26O2

    SMILES
    CCCCCCC[C@H]1[C@H](O1)CC#C/C=C/[C@@H](C=C)O

    Safety labels

  • Odor profile

    Fragrance
    Citrus 34.07%
    Metallic 31.61%
    Meaty 30.8%
    Spicy 24.15%
    Fresh 23.95%
    Oily 23.02%
    Savory 22.89%
    Green 22.86%
    Herbal 22.54%
    Fatty 22.11%

     

    Flavor
    Bitter 59.55%
    Herbal 24.22%
    Bland 20.85%
    Nitrile 20.76%
    Cedarleaf 20.72%
    Oriental 20.49%
    Lovage 19.21%
    Butyric 19.16%
    Diterpene 19.14%
    Low 19.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.21 (neutral)

    Molecular weight
    262.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    382°C

    Flash point

    • 161.06 ˚C est.

  • Synonyms

    • DTXSID701176221
    • (3R,4E)-8-[(2R,3S)-3-Heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol
    • 1,4-Octadien-6-yn-3-ol, 8-[(2R,3S)-3-heptyloxiranyl]-, (3R,4E)-
    • 141947-40-2
    • 141947-40-2

  • Applications

    (3R,4E)-8-[(2R,3S)-3-Heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol (CAS 141947-40-2) is primarily used as an organic synthesis intermediate and building block for materials. The presence of an epoxide, an alkyne, and a tertiary alcohol enables ring-opening, functionalization, and click-type chemistry, making it suitable as a reactive monomer or crosslinking agent in coatings, inks, and adhesives. It can serve as a building block for specialty polymers and advanced materials, enabling the preparation of functional or crosslinked systems. Its derivatives may be prepared to tailor properties via epoxide-opening or alkyne-chemistry. In research contexts, it may be explored for electronic/materials and sensor-related applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 711.99
    methanol 683.52
    isopropanol 379.03
    water 0.02
    ethyl acetate 785.98
    n-propanol 414.63
    acetone 614.69
    n-butanol 366.84
    acetonitrile 263.95
    DMF 182.39
    toluene 111.08
    isobutanol 220.66
    1,4-dioxane 573.85
    methyl acetate 419.83
    THF 1179.18
    2-butanone 535.18
    n-pentanol 274.02
    sec-butanol 281.6
    n-hexane 18.37
    ethylene glycol 43.98
    NMP 125.47
    cyclohexane 40.7
    DMSO 751.25
    n-butyl acetate 389.25
    n-octanol 67.08
    chloroform 685.11
    n-propyl acetate 401.2
    acetic acid 335.76
    dichloromethane 845.5
    cyclohexanone 490.43
    propylene glycol 107.8
    isopropyl acetate 447.04
    DMAc 292.22
    2-ethoxyethanol 527.2
    isopentanol 293.95
    n-heptane 16.32
    ethyl formate 219.9
    1,2-dichloroethane 567.82
    n-hexanol 209.72
    2-methoxyethanol 672.25
    isobutyl acetate 256.71
    tetrachloromethane 68.25
    n-pentyl acetate 186.81
    transcutol 1538.5
    n-heptanol 71.14
    ethylbenzene 61.87
    MIBK 319.43
    2-propoxyethanol 453.8
    tert-butanol 344.86
    MTBE 402.06
    2-butoxyethanol 201.74
    propionic acid 215.14
    o-xylene 61.02
    formic acid 85.93
    diethyl ether 647.62
    m-xylene 69.4
    p-xylene 69.78
    chlorobenzene 149.68
    dimethyl carbonate 92.85
    n-octane 6.44
    formamide 144.96
    cyclopentanone 419.25
    2-pentanone 549.17
    anisole 178.97
    cyclopentyl methyl ether 348.5
    gamma-butyrolactone 398.82
    1-methoxy-2-propanol 507.96
    pyridine 331.1
    3-pentanone 286.92
    furfural 302.31
    n-dodecane 5.81
    diethylene glycol 300.65
    diisopropyl ether 136.1
    tert-amyl alcohol 242.66
    acetylacetone 547.17
    n-hexadecane 6.77
    acetophenone 184.79
    methyl propionate 338.22
    isopentyl acetate 328.2
    trichloroethylene 772.51
    n-nonanol 64.2
    cyclohexanol 221.49
    benzyl alcohol 153.3
    2-ethylhexanol 113.13
    isooctanol 68.07
    dipropyl ether 207.36
    1,2-dichlorobenzene 132.01
    ethyl lactate 141.14
    propylene carbonate 245.59
    n-methylformamide 149.65
    2-pentanol 246.77
    n-pentane 17.59
    1-propoxy-2-propanol 318.59
    1-methoxy-2-propyl acetate 411.7
    2-(2-methoxypropoxy) propanol 204.52
    mesitylene 47.31
    ε-caprolactone 416.31
    p-cymene 47.29
    epichlorohydrin 771.33
    1,1,1-trichloroethane 335.14
    2-aminoethanol 139.1
    morpholine-4-carbaldehyde 287.97
    sulfolane 386.91
    2,2,4-trimethylpentane 14.37
    2-methyltetrahydrofuran 596.56
    n-hexyl acetate 204.5
    isooctane 14.54
    2-(2-butoxyethoxy)ethanol 298.98
    sec-butyl acetate 271.1
    tert-butyl acetate 395.24
    decalin 19.45
    glycerin 114.4
    diglyme 640.34
    acrylic acid 134.53
    isopropyl myristate 79.11
    n-butyric acid 456.06
    acetyl acetate 325.17
    di(2-ethylhexyl) phthalate 67.05
    ethyl propionate 279.55
    nitromethane 500.05
    1,2-diethoxyethane 552.23
    benzonitrile 148.41
    trioctyl phosphate 47.44
    1-bromopropane 347.51
    gamma-valerolactone 589.5
    n-decanol 46.18
    triethyl phosphate 99.24
    4-methyl-2-pentanol 146.27
    propionitrile 225.17
    vinylene carbonate 189.87
    1,1,2-trichlorotrifluoroethane 400.06
    DMS 171.36
    cumene 45.79
    2-octanol 50.06
    2-hexanone 336.78
    octyl acetate 89.51
    limonene 75.57
    1,2-dimethoxyethane 692.56
    ethyl orthosilicate 102.66
    tributyl phosphate 68.3
    diacetone alcohol 371.74
    N,N-dimethylaniline 98.54
    acrylonitrile 207.33
    aniline 142.26
    1,3-propanediol 269.64
    bromobenzene 162.8
    dibromomethane 510.45
    1,1,2,2-tetrachloroethane 600.4
    2-methyl-cyclohexyl acetate 174.98
    tetrabutyl urea 83.01
    diisobutyl methanol 86.2
    2-phenylethanol 152.82
    styrene 78.49
    dioctyl adipate 116.0
    dimethyl sulfate 121.47
    ethyl butyrate 274.26
    methyl lactate 133.47
    butyl lactate 142.48
    diethyl carbonate 162.84
    propanediol butyl ether 172.26
    triethyl orthoformate 187.75
    p-tert-butyltoluene 45.7
    methyl 4-tert-butylbenzoate 126.96
    morpholine 726.6
    tert-butylamine 173.09
    n-dodecanol 34.98
    dimethoxymethane 417.48
    ethylene carbonate 189.61
    cyrene 157.99
    2-ethoxyethyl acetate 349.36
    2-ethylhexyl acetate 226.54
    1,2,4-trichlorobenzene 157.14
    4-methylpyridine 256.68
    dibutyl ether 154.28
    2,6-dimethyl-4-heptanol 86.2
    DEF 304.42
    dimethyl isosorbide 304.1
    tetrachloroethylene 356.3
    eugenol 127.75
    triacetin 234.43
    span 80 149.53
    1,4-butanediol 111.38
    1,1-dichloroethane 475.66
    2-methyl-1-pentanol 221.43
    methyl formate 102.82
    2-methyl-1-butanol 229.92
    n-decane 10.36
    butyronitrile 298.62
    3,7-dimethyl-1-octanol 94.61
    1-chlorooctane 53.37
    1-chlorotetradecane 20.22
    n-nonane 9.3
    undecane 7.37
    tert-butylcyclohexane 17.93
    cyclooctane 11.24
    cyclopentanol 190.28
    tetrahydropyran 735.85
    tert-amyl methyl ether 230.62
    2,5,8-trioxanonane 368.63
    1-hexene 99.31
    2-isopropoxyethanol 340.18
    2,2,2-trifluoroethanol 71.11
    methyl butyrate 363.68

    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