(3S)-8-[(2R,3S)-3-(Hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate

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  • Identifiers

    CAS number
    142465-54-1

    Molecular formula
    C19H26O3

    SMILES
    CC[C@@H](C#CC#CC[C@@H]1[C@@H](O1)CCCCCC=C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 38.33%
    Sweet 33.55%
    Fresh 31.16%
    Citrus 28.67%
    Waxy 22.65%
    Metallic 21.84%
    Green 21.64%
    Woody 21.53%
    Aldehydic 21.31%
    Muguet 20.53%

     

    Flavor
    Bitter 63.07%
    Bland 27.32%
    Odorless 24.87%
    Cedarleaf 19.83%
    Nitrile 19.78%
    Mild 19.61%
    Parsley 18.81%
    Oriental 18.71%
    Heather 18.33%
    Sweet-like 18.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    4.17 (weak acid)

    Molecular weight
    302.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 164.05 ˚C est.

  • Synonyms

    • DTXSID801138240
    • (3S)-8-[(2R,3S)-3-(Hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate
    • 4,6-Octadiyn-3-ol, 8-[(2R,3S)-3-(6-hepten-1-yl)-2-oxiranyl]-, 3-acetate, (3S)-
    • 142465-54-1
    • 142465-54-1

  • Applications

    (3S)-8-[(2R,3S)-3-(Hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate (CAS 142465-54-1) is a chemical that primarily serves as an organic-synthesis intermediate with functional epoxide and diyne moieties. It can be used as a monomer or crosslinking agent in polymer formulations, including UV-curable coatings and adhesives, where the triple bonds and epoxide enable rapid networking. It can also act as a precursor for epoxy resin systems or specialty polymers, and is employed as a research reagent in polymer chemistry and materials science for developing new crosslinkable resins. These applications depend on applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 361.83
    methanol 505.8
    isopropanol 195.4
    water 0.08
    ethyl acetate 310.56
    n-propanol 211.04
    acetone 482.42
    n-butanol 182.45
    acetonitrile 255.95
    DMF 399.27
    toluene 57.71
    isobutanol 127.56
    1,4-dioxane 371.57
    methyl acetate 267.61
    THF 711.96
    2-butanone 304.39
    n-pentanol 166.86
    sec-butanol 155.04
    n-hexane 5.61
    ethylene glycol 66.14
    NMP 263.37
    cyclohexane 11.69
    DMSO 840.43
    n-butyl acetate 170.12
    n-octanol 39.38
    chloroform 682.92
    n-propyl acetate 216.06
    acetic acid 376.01
    dichloromethane 828.9
    cyclohexanone 363.89
    propylene glycol 101.31
    isopropyl acetate 199.14
    DMAc 488.89
    2-ethoxyethanol 417.86
    isopentanol 152.96
    n-heptane 3.47
    ethyl formate 167.09
    1,2-dichloroethane 485.6
    n-hexanol 94.01
    2-methoxyethanol 495.71
    isobutyl acetate 150.87
    tetrachloromethane 48.64
    n-pentyl acetate 108.01
    transcutol 1001.64
    n-heptanol 38.66
    ethylbenzene 41.96
    MIBK 179.62
    2-propoxyethanol 274.08
    tert-butanol 192.75
    MTBE 170.11
    2-butoxyethanol 144.07
    propionic acid 176.81
    o-xylene 39.8
    formic acid 149.16
    diethyl ether 189.0
    m-xylene 41.22
    p-xylene 52.11
    chlorobenzene 116.84
    dimethyl carbonate 94.04
    n-octane 2.17
    formamide 233.88
    cyclopentanone 408.38
    2-pentanone 264.19
    anisole 137.73
    cyclopentyl methyl ether 181.15
    gamma-butyrolactone 391.14
    1-methoxy-2-propanol 338.48
    pyridine 248.76
    3-pentanone 161.34
    furfural 350.94
    n-dodecane 3.04
    diethylene glycol 266.23
    diisopropyl ether 43.54
    tert-amyl alcohol 151.43
    acetylacetone 385.43
    n-hexadecane 3.48
    acetophenone 152.62
    methyl propionate 193.51
    isopentyl acetate 158.52
    trichloroethylene 711.62
    n-nonanol 39.44
    cyclohexanol 130.04
    benzyl alcohol 130.12
    2-ethylhexanol 55.6
    isooctanol 37.75
    dipropyl ether 68.4
    1,2-dichlorobenzene 119.67
    ethyl lactate 115.67
    propylene carbonate 220.5
    n-methylformamide 201.88
    2-pentanol 101.67
    n-pentane 4.22
    1-propoxy-2-propanol 168.78
    1-methoxy-2-propyl acetate 216.37
    2-(2-methoxypropoxy) propanol 177.12
    mesitylene 27.35
    ε-caprolactone 294.3
    p-cymene 27.65
    epichlorohydrin 643.02
    1,1,1-trichloroethane 255.26
    2-aminoethanol 135.66
    morpholine-4-carbaldehyde 365.4
    sulfolane 430.92
    2,2,4-trimethylpentane 6.15
    2-methyltetrahydrofuran 335.01
    n-hexyl acetate 136.54
    isooctane 4.54
    2-(2-butoxyethoxy)ethanol 241.8
    sec-butyl acetate 143.74
    tert-butyl acetate 205.93
    decalin 9.55
    glycerin 146.68
    diglyme 499.03
    acrylic acid 147.56
    isopropyl myristate 52.75
    n-butyric acid 264.5
    acetyl acetate 213.17
    di(2-ethylhexyl) phthalate 65.31
    ethyl propionate 158.34
    nitromethane 640.35
    1,2-diethoxyethane 252.9
    benzonitrile 140.94
    trioctyl phosphate 39.69
    1-bromopropane 194.17
    gamma-valerolactone 557.51
    n-decanol 29.74
    triethyl phosphate 70.15
    4-methyl-2-pentanol 67.01
    propionitrile 159.12
    vinylene carbonate 204.24
    1,1,2-trichlorotrifluoroethane 408.63
    DMS 143.61
    cumene 32.82
    2-octanol 26.94
    2-hexanone 200.86
    octyl acetate 64.67
    limonene 40.1
    1,2-dimethoxyethane 550.22
    ethyl orthosilicate 65.7
    tributyl phosphate 57.21
    diacetone alcohol 248.47
    N,N-dimethylaniline 87.22
    acrylonitrile 199.64
    aniline 102.71
    1,3-propanediol 220.54
    bromobenzene 120.99
    dibromomethane 419.2
    1,1,2,2-tetrachloroethane 567.01
    2-methyl-cyclohexyl acetate 114.08
    tetrabutyl urea 76.96
    diisobutyl methanol 39.75
    2-phenylethanol 104.32
    styrene 54.33
    dioctyl adipate 95.23
    dimethyl sulfate 157.7
    ethyl butyrate 129.63
    methyl lactate 128.69
    butyl lactate 103.18
    diethyl carbonate 98.69
    propanediol butyl ether 151.06
    triethyl orthoformate 97.89
    p-tert-butyltoluene 25.46
    methyl 4-tert-butylbenzoate 119.35
    morpholine 471.44
    tert-butylamine 83.0
    n-dodecanol 23.62
    dimethoxymethane 329.16
    ethylene carbonate 179.08
    cyrene 174.2
    2-ethoxyethyl acetate 220.16
    2-ethylhexyl acetate 116.57
    1,2,4-trichlorobenzene 149.64
    4-methylpyridine 209.23
    dibutyl ether 74.46
    2,6-dimethyl-4-heptanol 39.75
    DEF 226.84
    dimethyl isosorbide 248.16
    tetrachloroethylene 313.32
    eugenol 127.61
    triacetin 196.64
    span 80 127.58
    1,4-butanediol 114.3
    1,1-dichloroethane 348.55
    2-methyl-1-pentanol 145.52
    methyl formate 147.09
    2-methyl-1-butanol 134.26
    n-decane 4.52
    butyronitrile 172.79
    3,7-dimethyl-1-octanol 52.03
    1-chlorooctane 28.49
    1-chlorotetradecane 12.59
    n-nonane 3.68
    undecane 3.56
    tert-butylcyclohexane 8.64
    cyclooctane 2.8
    cyclopentanol 136.97
    tetrahydropyran 323.0
    tert-amyl methyl ether 115.43
    2,5,8-trioxanonane 318.01
    1-hexene 36.95
    2-isopropoxyethanol 262.55
    2,2,2-trifluoroethanol 108.91
    methyl butyrate 215.84

    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