8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-one

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  • Identifiers

    CAS number
    126146-63-2

    Molecular formula
    C17H22O2

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 31.76%
    Citrus 31.18%
    Sweet 29.66%
    Metallic 29.34%
    Meaty 27.43%
    Fresh 25.88%
    Spicy 25.57%
    Aldehydic 23.11%
    Waxy 19.84%
    Green 19.64%

     

    Flavor
    Bitter 77.66%
    Bland 25.48%
    Odorless 24.63%
    Nitrile 19.63%
    Cedarleaf 19.12%
    Oriental 18.09%
    Lovage 18.08%
    Parsley 17.59%
    Sweet-like 17.48%
    Taco 17.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    4.98 (weak acid)

    Molecular weight
    258.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    219°C

    Flash point

    • 157.37 ˚C est.

  • Synonyms

    • 8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-one
    • 8-((2R,3S)-3-Heptyl-2-oxiranyl)-1-octene-4,6-diyn-3-one
    • RefChem:311581
    • 126146-63-2
    • DTXSID601206475
    • 8-[(2R,3S)-3-Heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-one
    • 126146-63-2

  • Applications

    8-[(2R,3S)-3-Heptyl-2-oxiranyl]-1-octene-4,6-diyn-3-one (CAS 126146-63-2) is primarily used as an organic synthesis intermediate and building block for specialty chemicals. In industry, it may serve as a reactive monomer or crosslinking component in polymers, coatings and adhesives, enabling network formation through the epoxide and diyne functionalities. It can be employed as a precursor to epoxy-containing compounds and functionalized polymers, supporting advanced materials development. The compound is also evaluated as a starting point in pharmaceutical and agrochemical research pipelines and in exploratory materials science for electronic or optoelectronic applications. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 502.15
    methanol 514.02
    isopropanol 252.91
    water 0.02
    ethyl acetate 986.67
    n-propanol 307.1
    acetone 970.19
    n-butanol 253.73
    acetonitrile 442.87
    DMF 456.45
    toluene 157.8
    isobutanol 175.11
    1,4-dioxane 573.35
    methyl acetate 651.49
    THF 1256.32
    2-butanone 792.26
    n-pentanol 216.26
    sec-butanol 210.01
    n-hexane 11.7
    ethylene glycol 45.58
    NMP 322.07
    cyclohexane 23.37
    DMSO 899.24
    n-butyl acetate 487.37
    n-octanol 44.86
    chloroform 1138.2
    n-propyl acetate 537.88
    acetic acid 415.87
    dichloromethane 1545.57
    cyclohexanone 790.63
    propylene glycol 93.68
    isopropyl acetate 546.29
    DMAc 560.23
    2-ethoxyethanol 504.28
    isopentanol 216.48
    n-heptane 8.31
    ethyl formate 310.66
    1,2-dichloroethane 1030.66
    n-hexanol 154.69
    2-methoxyethanol 640.78
    isobutyl acetate 336.25
    tetrachloromethane 81.44
    n-pentyl acetate 220.27
    transcutol 1576.8
    n-heptanol 50.67
    ethylbenzene 86.92
    MIBK 378.04
    2-propoxyethanol 424.82
    tert-butanol 237.44
    MTBE 341.71
    2-butoxyethanol 182.11
    propionic acid 258.66
    o-xylene 81.45
    formic acid 102.8
    diethyl ether 491.06
    m-xylene 97.31
    p-xylene 104.88
    chlorobenzene 284.03
    dimethyl carbonate 158.07
    n-octane 3.87
    formamide 231.73
    cyclopentanone 834.59
    2-pentanone 674.73
    anisole 267.98
    cyclopentyl methyl ether 389.53
    gamma-butyrolactone 756.46
    1-methoxy-2-propanol 477.63
    pyridine 564.43
    3-pentanone 398.78
    furfural 564.25
    n-dodecane 4.12
    diethylene glycol 300.56
    diisopropyl ether 112.78
    tert-amyl alcohol 191.66
    acetylacetone 820.22
    n-hexadecane 4.99
    acetophenone 287.81
    methyl propionate 542.67
    isopentyl acetate 406.52
    trichloroethylene 1581.02
    n-nonanol 45.97
    cyclohexanol 183.28
    benzyl alcohol 205.11
    2-ethylhexanol 89.29
    isooctanol 50.99
    dipropyl ether 163.14
    1,2-dichlorobenzene 252.63
    ethyl lactate 167.11
    propylene carbonate 413.44
    n-methylformamide 286.69
    2-pentanol 163.07
    n-pentane 9.05
    1-propoxy-2-propanol 294.36
    1-methoxy-2-propyl acetate 515.07
    2-(2-methoxypropoxy) propanol 223.26
    mesitylene 60.31
    ε-caprolactone 618.91
    p-cymene 52.18
    epichlorohydrin 1326.76
    1,1,1-trichloroethane 553.98
    2-aminoethanol 131.03
    morpholine-4-carbaldehyde 488.05
    sulfolane 659.07
    2,2,4-trimethylpentane 9.64
    2-methyltetrahydrofuran 703.63
    n-hexyl acetate 238.32
    isooctane 9.13
    2-(2-butoxyethoxy)ethanol 299.17
    sec-butyl acetate 361.76
    tert-butyl acetate 492.92
    decalin 17.13
    glycerin 108.69
    diglyme 675.26
    acrylic acid 192.94
    isopropyl myristate 86.19
    n-butyric acid 465.82
    acetyl acetate 484.42
    di(2-ethylhexyl) phthalate 76.63
    ethyl propionate 388.27
    nitromethane 933.1
    1,2-diethoxyethane 550.15
    benzonitrile 256.47
    trioctyl phosphate 47.25
    1-bromopropane 430.88
    gamma-valerolactone 1006.27
    n-decanol 34.18
    triethyl phosphate 113.97
    4-methyl-2-pentanol 105.86
    propionitrile 304.37
    vinylene carbonate 356.67
    1,1,2-trichlorotrifluoroethane 600.31
    DMS 293.63
    cumene 58.44
    2-octanol 37.18
    2-hexanone 446.84
    octyl acetate 96.04
    limonene 76.5
    1,2-dimethoxyethane 786.48
    ethyl orthosilicate 106.16
    tributyl phosphate 73.92
    diacetone alcohol 435.99
    N,N-dimethylaniline 134.56
    acrylonitrile 373.12
    aniline 192.05
    1,3-propanediol 237.74
    bromobenzene 306.73
    dibromomethane 814.32
    1,1,2,2-tetrachloroethane 1099.75
    2-methyl-cyclohexyl acetate 202.44
    tetrabutyl urea 92.14
    diisobutyl methanol 67.55
    2-phenylethanol 184.36
    styrene 124.26
    dioctyl adipate 135.93
    dimethyl sulfate 216.19
    ethyl butyrate 305.22
    methyl lactate 175.83
    butyl lactate 158.17
    diethyl carbonate 197.54
    propanediol butyl ether 154.36
    triethyl orthoformate 191.76
    p-tert-butyltoluene 48.56
    methyl 4-tert-butylbenzoate 161.14
    morpholine 754.41
    tert-butylamine 108.83
    n-dodecanol 26.41
    dimethoxymethane 515.13
    ethylene carbonate 308.7
    cyrene 200.56
    2-ethoxyethyl acetate 469.61
    2-ethylhexyl acetate 288.8
    1,2,4-trichlorobenzene 306.61
    4-methylpyridine 460.99
    dibutyl ether 133.95
    2,6-dimethyl-4-heptanol 67.55
    DEF 469.02
    dimethyl isosorbide 361.53
    tetrachloroethylene 585.71
    eugenol 162.33
    triacetin 296.01
    span 80 151.0
    1,4-butanediol 104.07
    1,1-dichloroethane 786.3
    2-methyl-1-pentanol 192.93
    methyl formate 202.66
    2-methyl-1-butanol 176.71
    n-decane 6.62
    butyronitrile 322.64
    3,7-dimethyl-1-octanol 75.83
    1-chlorooctane 43.61
    1-chlorotetradecane 17.81
    n-nonane 5.59
    undecane 5.05
    tert-butylcyclohexane 15.54
    cyclooctane 6.28
    cyclopentanol 185.68
    tetrahydropyran 672.29
    tert-amyl methyl ether 210.94
    2,5,8-trioxanonane 381.42
    1-hexene 88.81
    2-isopropoxyethanol 336.19
    2,2,2-trifluoroethanol 103.09
    methyl butyrate 504.67

    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