(3R,4E,9Z)-1,4,9-Heptadecatrien-6-yn-3-ol

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  • Identifiers

    CAS number
    141947-41-3

    Molecular formula
    C17H26O

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

    Safety labels

  • Odor profile

    Fragrance
    Green 46.12%
    Fatty 44.7%
    Waxy 39.26%
    Citrus 38.66%
    Fruity 34.07%
    Oily 34.06%
    Metallic 32.82%
    Fresh 31.76%
    Floral 31.26%
    Aldehydic 30.03%

     

    Flavor
    Bitter 27.36%
    Herbal 26.7%
    Oriental 22.65%
    Spicy 22.41%
    Nitrile 21.54%
    Low 20.48%
    Diterpene 20.46%
    Delicate 19.81%
    Terpentine 19.67%
    Mouldy 19.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    7.14 (neutral)

    Molecular weight
    246.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Flash point

    • 168.88 ˚C est.

  • Synonyms

    • (3R,4E,9Z)-1,4,9-Heptadecatrien-6-yn-3-ol
    • 141947-41-3
    • RefChem:69287
    • DTXSID801272476
    • (3R,4E,9Z)-Heptadeca-1,4,9-trien-6-yn-3-ol
    • 141947-41-3

  • Applications

    It may be used as an intermediate in the synthesis of fragrance and aroma chemicals, and may serve as a building block in fragrance development, for the compound (3R,4E,9Z)-1,4,9-Heptadecatrien-6-yn-3-ol (CAS 141947-41-3). In cosmetics and personal care, it may act as a precursor for cosmetic ingredients or actives in formulations. In polymer and plastics chemistry, it could function as a reactive building block to tailor polymer architectures or as a functional additive. In coatings and inks, it can be used as a functional intermediate for specialty formulations affecting surface properties. In industrial manufacturing, it may be considered a versatile intermediate for multi-step routes to organic chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2175.46
    methanol 1940.12
    isopropanol 1448.08
    water 0.02
    ethyl acetate 2827.13
    n-propanol 1587.01
    acetone 2339.12
    n-butanol 1382.39
    acetonitrile 726.66
    DMF 825.33
    toluene 471.24
    isobutanol 906.09
    1,4-dioxane 1682.02
    methyl acetate 1141.46
    THF 3490.32
    2-butanone 1928.19
    n-pentanol 946.32
    sec-butanol 1248.99
    n-hexane 250.44
    ethylene glycol 70.38
    NMP 482.96
    cyclohexane 417.21
    DMSO 2493.19
    n-butyl acetate 1471.73
    n-octanol 244.24
    chloroform 1516.96
    n-propyl acetate 1380.3
    acetic acid 566.58
    dichloromethane 1861.56
    cyclohexanone 1823.33
    propylene glycol 200.6
    isopropyl acetate 1377.17
    DMAc 841.22
    2-ethoxyethanol 1127.26
    isopentanol 1017.9
    n-heptane 166.72
    ethyl formate 619.13
    1,2-dichloroethane 1702.18
    n-hexanol 867.6
    2-methoxyethanol 1641.58
    isobutyl acetate 661.8
    tetrachloromethane 261.71
    n-pentyl acetate 705.0
    transcutol 3701.58
    n-heptanol 273.53
    ethylbenzene 212.72
    MIBK 1025.94
    2-propoxyethanol 1150.49
    tert-butanol 1334.57
    MTBE 1833.48
    2-butoxyethanol 512.78
    propionic acid 521.73
    o-xylene 219.03
    formic acid 107.79
    diethyl ether 3531.49
    m-xylene 289.93
    p-xylene 221.31
    chlorobenzene 406.82
    dimethyl carbonate 227.44
    n-octane 48.21
    formamide 221.27
    cyclopentanone 1456.06
    2-pentanone 2284.29
    anisole 447.98
    cyclopentyl methyl ether 1614.63
    gamma-butyrolactone 1086.92
    1-methoxy-2-propanol 1347.99
    pyridine 1033.33
    3-pentanone 1144.7
    furfural 693.74
    n-dodecane 23.98
    diethylene glycol 450.35
    diisopropyl ether 623.15
    tert-amyl alcohol 1016.27
    acetylacetone 1419.18
    n-hexadecane 27.9
    acetophenone 435.37
    methyl propionate 1191.76
    isopentyl acetate 1065.16
    trichloroethylene 1944.72
    n-nonanol 222.32
    cyclohexanol 934.32
    benzyl alcohol 321.21
    2-ethylhexanol 513.68
    isooctanol 241.56
    dipropyl ether 1325.87
    1,2-dichlorobenzene 354.87
    ethyl lactate 269.65
    propylene carbonate 574.35
    n-methylformamide 493.74
    2-pentanol 1131.64
    n-pentane 226.48
    1-propoxy-2-propanol 1037.13
    1-methoxy-2-propyl acetate 985.45
    2-(2-methoxypropoxy) propanol 406.01
    mesitylene 180.21
    ε-caprolactone 1188.0
    p-cymene 145.05
    epichlorohydrin 1976.47
    1,1,1-trichloroethane 1082.31
    2-aminoethanol 292.28
    morpholine-4-carbaldehyde 743.59
    sulfolane 1124.64
    2,2,4-trimethylpentane 79.28
    2-methyltetrahydrofuran 2423.76
    n-hexyl acetate 691.11
    isooctane 73.22
    2-(2-butoxyethoxy)ethanol 642.95
    sec-butyl acetate 803.35
    tert-butyl acetate 1175.44
    decalin 101.84
    glycerin 188.89
    diglyme 1364.85
    acrylic acid 236.09
    isopropyl myristate 218.38
    n-butyric acid 1378.0
    acetyl acetate 789.01
    di(2-ethylhexyl) phthalate 146.92
    ethyl propionate 946.85
    nitromethane 1023.61
    1,2-diethoxyethane 1868.84
    benzonitrile 360.78
    trioctyl phosphate 124.47
    1-bromopropane 1514.5
    gamma-valerolactone 1650.82
    n-decanol 152.66
    triethyl phosphate 238.98
    4-methyl-2-pentanol 468.52
    propionitrile 699.01
    vinylene carbonate 413.5
    1,1,2-trichlorotrifluoroethane 812.46
    DMS 367.51
    cumene 142.34
    2-octanol 195.13
    2-hexanone 1245.16
    octyl acetate 246.5
    limonene 296.17
    1,2-dimethoxyethane 1822.03
    ethyl orthosilicate 272.69
    tributyl phosphate 181.28
    diacetone alcohol 933.97
    N,N-dimethylaniline 257.82
    acrylonitrile 515.04
    aniline 420.39
    1,3-propanediol 604.39
    bromobenzene 468.89
    dibromomethane 1423.8
    1,1,2,2-tetrachloroethane 1614.21
    2-methyl-cyclohexyl acetate 459.76
    tetrabutyl urea 226.83
    diisobutyl methanol 310.73
    2-phenylethanol 344.8
    styrene 285.81
    dioctyl adipate 296.99
    dimethyl sulfate 292.08
    ethyl butyrate 1018.96
    methyl lactate 259.44
    butyl lactate 395.58
    diethyl carbonate 452.72
    propanediol butyl ether 401.83
    triethyl orthoformate 553.87
    p-tert-butyltoluene 141.72
    methyl 4-tert-butylbenzoate 291.34
    morpholine 2472.93
    tert-butylamine 816.21
    n-dodecanol 112.5
    dimethoxymethane 1373.32
    ethylene carbonate 442.86
    cyrene 293.55
    2-ethoxyethyl acetate 877.34
    2-ethylhexyl acetate 785.82
    1,2,4-trichlorobenzene 381.72
    4-methylpyridine 944.14
    dibutyl ether 771.33
    2,6-dimethyl-4-heptanol 310.73
    DEF 1377.08
    dimethyl isosorbide 689.8
    tetrachloroethylene 1034.46
    eugenol 275.07
    triacetin 491.08
    span 80 357.43
    1,4-butanediol 188.5
    1,1-dichloroethane 1501.66
    2-methyl-1-pentanol 725.48
    methyl formate 283.56
    2-methyl-1-butanol 902.59
    n-decane 52.58
    butyronitrile 1099.41
    3,7-dimethyl-1-octanol 296.41
    1-chlorooctane 222.09
    1-chlorotetradecane 67.44
    n-nonane 57.59
    undecane 32.85
    tert-butylcyclohexane 91.13
    cyclooctane 108.77
    cyclopentanol 666.02
    tetrahydropyran 3349.12
    tert-amyl methyl ether 1000.31
    2,5,8-trioxanonane 741.03
    1-hexene 864.76
    2-isopropoxyethanol 701.95
    2,2,2-trifluoroethanol 91.46
    methyl butyrate 1264.36

    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