(2S,4S)-heptadec-16-yne-1,2,4-triol

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  • Identifiers

    CAS number
    129099-96-3

    Molecular formula
    C17H32O3

    SMILES
    C#CCCCCCCCCCCC[C@@H](C[C@@H](CO)O)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 44.46%
    Fatty 38.09%
    Fresh 36.7%
    Citrus 35.62%
    Oily 35.62%
    Sweet 34.0%
    Fruity 27.2%
    Odorless 27.07%
    Floral 24.95%
    Milky 23.4%

     

    Flavor
    Odorless 34.71%
    Mild 34.59%
    Bland 29.22%
    Waxy 25.89%
    Fatty 24.8%
    Faint 22.0%
    Slightly waxy 21.6%
    Delicate 21.36%
    Bay oil 20.88%
    Leathery 20.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.19 (neutral)

    Molecular weight
    284.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    409°C

    Flash point

    • 192.34 ˚C est.

  • Synonyms

    • 16-Heptadecyne-1,2,4-triol, [S-(R*,R*)]-
    • 129099-96-3
    • (2S,4S)-heptadec-16-yne-1,2,4-triol
    • DTXSID201273583
    • 129099-96-3

  • Applications

    For (2S,4S)-heptadec-16-yne-1,2,4-triol, CAS 129099-96-3, real-world applications are primarily as an intermediate in organic synthesis and as a polyol building block for polyurethane, epoxy, or polyester systems, where the alkyne functionality enables post-polymerization modification via click chemistry; it is also regarded as a building block for polymer networks, coatings, adhesives, and specialty materials, with relevance to coatings, inks, and adhesive applications; with three –OH groups, it may be considered as a formulation component in cosmetics or personal care products in humectant/emollient roles, subject to regulatory limits; and it may serve as a precursor for alkyne-functional materials in electronics and composite materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 117.19
    methanol 321.12
    isopropanol 50.84
    water 0.9
    ethyl acetate 36.22
    n-propanol 78.76
    acetone 68.19
    n-butanol 67.73
    acetonitrile 18.98
    DMF 181.07
    toluene 6.97
    isobutanol 50.33
    1,4-dioxane 87.94
    methyl acetate 28.6
    THF 266.49
    2-butanone 41.75
    n-pentanol 51.79
    sec-butanol 41.05
    n-hexane 2.71
    ethylene glycol 54.79
    NMP 183.35
    cyclohexane 9.06
    DMSO 700.26
    n-butyl acetate 50.93
    n-octanol 31.98
    chloroform 52.21
    n-propyl acetate 58.93
    acetic acid 140.82
    dichloromethane 53.95
    cyclohexanone 150.56
    propylene glycol 68.21
    isopropyl acetate 36.71
    DMAc 140.16
    2-ethoxyethanol 164.71
    isopentanol 59.5
    n-heptane 4.89
    ethyl formate 46.76
    1,2-dichloroethane 51.03
    n-hexanol 48.84
    2-methoxyethanol 244.04
    isobutyl acetate 41.61
    tetrachloromethane 14.55
    n-pentyl acetate 51.35
    transcutol 391.75
    n-heptanol 39.73
    ethylbenzene 8.35
    MIBK 46.78
    2-propoxyethanol 134.36
    tert-butanol 68.49
    MTBE 26.16
    2-butoxyethanol 117.88
    propionic acid 71.11
    o-xylene 10.33
    formic acid 113.86
    diethyl ether 23.58
    m-xylene 9.7
    p-xylene 10.06
    chlorobenzene 15.27
    dimethyl carbonate 21.86
    n-octane 2.19
    formamide 153.28
    cyclopentanone 191.87
    2-pentanone 52.15
    anisole 26.95
    cyclopentyl methyl ether 78.48
    gamma-butyrolactone 200.24
    1-methoxy-2-propanol 155.95
    pyridine 44.49
    3-pentanone 30.9
    furfural 170.61
    n-dodecane 1.59
    diethylene glycol 131.13
    diisopropyl ether 10.4
    tert-amyl alcohol 50.78
    acetylacetone 90.1
    n-hexadecane 1.78
    acetophenone 44.55
    methyl propionate 38.34
    isopentyl acetate 49.73
    trichloroethylene 84.77
    n-nonanol 29.0
    cyclohexanol 73.88
    benzyl alcohol 36.12
    2-ethylhexanol 32.38
    isooctanol 35.1
    dipropyl ether 37.94
    1,2-dichlorobenzene 22.36
    ethyl lactate 51.9
    propylene carbonate 99.43
    n-methylformamide 107.41
    2-pentanol 33.25
    n-pentane 2.17
    1-propoxy-2-propanol 101.57
    1-methoxy-2-propyl acetate 65.33
    2-(2-methoxypropoxy) propanol 78.84
    mesitylene 9.16
    ε-caprolactone 123.71
    p-cymene 11.42
    epichlorohydrin 155.56
    1,1,1-trichloroethane 30.62
    2-aminoethanol 110.44
    morpholine-4-carbaldehyde 174.24
    sulfolane 371.56
    2,2,4-trimethylpentane 2.58
    2-methyltetrahydrofuran 97.4
    n-hexyl acetate 55.59
    isooctane 1.94
    2-(2-butoxyethoxy)ethanol 128.73
    sec-butyl acetate 34.14
    tert-butyl acetate 56.12
    decalin 4.02
    glycerin 144.07
    diglyme 264.38
    acrylic acid 64.99
    isopropyl myristate 19.24
    n-butyric acid 119.65
    acetyl acetate 35.92
    di(2-ethylhexyl) phthalate 27.1
    ethyl propionate 40.15
    nitromethane 171.18
    1,2-diethoxyethane 67.14
    benzonitrile 30.75
    trioctyl phosphate 23.7
    1-bromopropane 17.03
    gamma-valerolactone 267.14
    n-decanol 19.33
    triethyl phosphate 32.05
    4-methyl-2-pentanol 25.36
    propionitrile 20.17
    vinylene carbonate 79.19
    1,1,2-trichlorotrifluoroethane 190.75
    DMS 35.66
    cumene 9.11
    2-octanol 21.4
    2-hexanone 50.35
    octyl acetate 26.49
    limonene 18.0
    1,2-dimethoxyethane 183.64
    ethyl orthosilicate 32.05
    tributyl phosphate 27.51
    diacetone alcohol 102.02
    N,N-dimethylaniline 25.38
    acrylonitrile 29.34
    aniline 21.34
    1,3-propanediol 146.17
    bromobenzene 12.63
    dibromomethane 30.89
    1,1,2,2-tetrachloroethane 92.31
    2-methyl-cyclohexyl acetate 50.21
    tetrabutyl urea 38.92
    diisobutyl methanol 21.96
    2-phenylethanol 35.63
    styrene 8.51
    dioctyl adipate 42.13
    dimethyl sulfate 64.7
    ethyl butyrate 48.97
    methyl lactate 58.18
    butyl lactate 67.22
    diethyl carbonate 30.87
    propanediol butyl ether 108.67
    triethyl orthoformate 45.11
    p-tert-butyltoluene 11.51
    methyl 4-tert-butylbenzoate 60.74
    morpholine 147.78
    tert-butylamine 30.54
    n-dodecanol 13.64
    dimethoxymethane 89.67
    ethylene carbonate 71.17
    cyrene 95.51
    2-ethoxyethyl acetate 68.19
    2-ethylhexyl acetate 36.77
    1,2,4-trichlorobenzene 27.7
    4-methylpyridine 31.52
    dibutyl ether 30.27
    2,6-dimethyl-4-heptanol 21.96
    DEF 75.14
    dimethyl isosorbide 133.02
    tetrachloroethylene 74.34
    eugenol 67.45
    triacetin 84.07
    span 80 75.21
    1,4-butanediol 56.39
    1,1-dichloroethane 22.15
    2-methyl-1-pentanol 42.08
    methyl formate 66.04
    2-methyl-1-butanol 49.06
    n-decane 3.03
    butyronitrile 28.51
    3,7-dimethyl-1-octanol 28.37
    1-chlorooctane 13.79
    1-chlorotetradecane 4.81
    n-nonane 2.86
    undecane 2.05
    tert-butylcyclohexane 3.66
    cyclooctane 2.97
    cyclopentanol 89.03
    tetrahydropyran 91.91
    tert-amyl methyl ether 26.07
    2,5,8-trioxanonane 155.87
    1-hexene 8.5
    2-isopropoxyethanol 95.96
    2,2,2-trifluoroethanol 61.82
    methyl butyrate 70.38

    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