13Z-Hexadecen-11-ynyl acetate

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  • Identifiers

    CAS number
    78617-58-0

    Molecular formula
    C18H30O2

    SMILES
    CC/C=C\C#CCCCCCCCCCCOC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 60.78%
    Waxy 56.28%
    Fruity 56.21%
    Fresh 51.62%
    Green 51.39%
    Citrus 49.45%
    Fatty 41.8%
    Sweet 38.13%
    Aldehydic 38.12%
    Rose 35.57%

     

    Flavor
    Waxy 25.82%
    Floral 24.62%
    Mild 22.78%
    Fruity 21.77%
    Herbal 21.67%
    Oily 21.64%
    Woody 21.23%
    Faint 20.91%
    Delicate 20.77%
    Low 20.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    6.59 (neutral)

    Molecular weight
    278.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    339°C

    Flash point

    • 166.36 ˚C est.

  • Synonyms

    • 13Z-Hexadecen-11-ynyl acetate
    • [(Z)-hexadec-13-en-11-ynyl] acetate
    • ((Z)-hexadec-13-en-11-ynyl) acetate
    • RefChem:78537
    • (z)-13-hexadecen-11-ynyl acetate
    • 78617-58-0
    • SCHEMBL40693
    • Acetic acid (Z)-13-hexadecene-11-yne-1-yl ester
    • orb2563937
    • CHEBI:180163
    • DTXSID301022759
    • Z-13-hexadecen-11-yn-yl acetate
    • HY-N12935
    • LMFA07010364
    • Z-13-hexadecen-11-yn-1-yl acetate
    • (Z)-hexadec-13-en-11-yn-1-yl acetate
    • CS-1055787
    • 78617-58-0

  • Applications

    Chemical name: 13Z-Hexadecen-11-ynyl acetate (CAS 78617-58-0) is primarily used as a fragrance-related intermediate and raw material in the synthesis of specialty aroma compounds; in perfumery and cosmetics, it may serve as a fragrance ingredient or scent component. It can also be employed in household products as a fragrance additive for cleaners and air fresheners; in coatings and inks as a solvent or fragrance modifier; and in polymer and plastics formulations as a processing aid or plasticizer (where compatible). In industrial manufacturing, it is evaluated as an intermediate for the production of other alkenyne esters and related specialty chemicals, subject to formulation constraints and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 775.43
    methanol 969.41
    isopropanol 572.35
    water 0.04
    ethyl acetate 1200.34
    n-propanol 650.45
    acetone 1630.85
    n-butanol 586.32
    acetonitrile 632.84
    DMF 1552.06
    toluene 399.59
    isobutanol 479.67
    1,4-dioxane 1275.95
    methyl acetate 776.55
    THF 2167.57
    2-butanone 1170.08
    n-pentanol 497.42
    sec-butanol 561.75
    n-hexane 160.3
    ethylene glycol 55.9
    NMP 1277.69
    cyclohexane 405.48
    DMSO 2383.51
    n-butyl acetate 795.5
    n-octanol 188.32
    chloroform 2385.49
    n-propyl acetate 998.65
    acetic acid 537.82
    dichloromethane 2676.76
    cyclohexanone 2163.4
    propylene glycol 142.02
    isopropyl acetate 802.12
    DMAc 1414.61
    2-ethoxyethanol 784.69
    isopentanol 538.39
    n-heptane 82.81
    ethyl formate 494.78
    1,2-dichloroethane 1866.49
    n-hexanol 358.07
    2-methoxyethanol 939.2
    isobutyl acetate 566.12
    tetrachloromethane 380.09
    n-pentyl acetate 651.87
    transcutol 2693.68
    n-heptanol 173.81
    ethylbenzene 247.59
    MIBK 751.83
    2-propoxyethanol 642.43
    tert-butanol 682.02
    MTBE 874.96
    2-butoxyethanol 421.07
    propionic acid 457.41
    o-xylene 258.88
    formic acid 132.61
    diethyl ether 1214.84
    m-xylene 267.45
    p-xylene 317.11
    chlorobenzene 566.87
    dimethyl carbonate 234.27
    n-octane 31.19
    formamide 276.26
    cyclopentanone 1812.45
    2-pentanone 1251.35
    anisole 515.54
    cyclopentyl methyl ether 1250.0
    gamma-butyrolactone 1554.69
    1-methoxy-2-propanol 785.09
    pyridine 1113.6
    3-pentanone 821.91
    furfural 1094.68
    n-dodecane 19.83
    diethylene glycol 348.69
    diisopropyl ether 304.29
    tert-amyl alcohol 606.53
    acetylacetone 1194.47
    n-hexadecane 23.74
    acetophenone 533.67
    methyl propionate 748.68
    isopentyl acetate 663.46
    trichloroethylene 2566.18
    n-nonanol 172.43
    cyclohexanol 770.76
    benzyl alcohol 371.26
    2-ethylhexanol 272.32
    isooctanol 172.42
    dipropyl ether 574.73
    1,2-dichlorobenzene 566.37
    ethyl lactate 287.23
    propylene carbonate 794.04
    n-methylformamide 564.7
    2-pentanol 445.63
    n-pentane 102.37
    1-propoxy-2-propanol 556.09
    1-methoxy-2-propyl acetate 659.86
    2-(2-methoxypropoxy) propanol 426.25
    mesitylene 182.48
    ε-caprolactone 1437.63
    p-cymene 141.61
    epichlorohydrin 1936.05
    1,1,1-trichloroethane 1400.76
    2-aminoethanol 213.25
    morpholine-4-carbaldehyde 1162.2
    sulfolane 2011.84
    2,2,4-trimethylpentane 52.02
    2-methyltetrahydrofuran 1660.28
    n-hexyl acetate 722.19
    isooctane 36.25
    2-(2-butoxyethoxy)ethanol 643.34
    sec-butyl acetate 617.81
    tert-butyl acetate 855.81
    decalin 114.07
    glycerin 177.03
    diglyme 1422.31
    acrylic acid 299.36
    isopropyl myristate 222.94
    n-butyric acid 933.1
    acetyl acetate 576.68
    di(2-ethylhexyl) phthalate 188.33
    ethyl propionate 775.13
    nitromethane 1317.77
    1,2-diethoxyethane 998.98
    benzonitrile 494.61
    trioctyl phosphate 137.1
    1-bromopropane 1133.52
    gamma-valerolactone 2049.41
    n-decanol 117.59
    triethyl phosphate 264.4
    4-methyl-2-pentanol 242.5
    propionitrile 555.01
    vinylene carbonate 670.67
    1,1,2-trichlorotrifluoroethane 1120.4
    DMS 444.56
    cumene 162.28
    2-octanol 147.25
    2-hexanone 895.78
    octyl acetate 276.99
    limonene 272.29
    1,2-dimethoxyethane 1472.42
    ethyl orthosilicate 270.7
    tributyl phosphate 202.07
    diacetone alcohol 723.23
    N,N-dimethylaniline 337.83
    acrylonitrile 537.87
    aniline 433.39
    1,3-propanediol 365.12
    bromobenzene 681.75
    dibromomethane 1757.25
    1,1,2,2-tetrachloroethane 2300.69
    2-methyl-cyclohexyl acetate 465.37
    tetrabutyl urea 284.0
    diisobutyl methanol 169.91
    2-phenylethanol 295.7
    styrene 331.32
    dioctyl adipate 369.97
    dimethyl sulfate 435.38
    ethyl butyrate 651.99
    methyl lactate 276.15
    butyl lactate 421.34
    diethyl carbonate 373.39
    propanediol butyl ether 402.88
    triethyl orthoformate 458.58
    p-tert-butyltoluene 133.83
    methyl 4-tert-butylbenzoate 425.84
    morpholine 1783.85
    tert-butylamine 420.48
    n-dodecanol 86.34
    dimethoxymethane 956.13
    ethylene carbonate 652.77
    cyrene 396.97
    2-ethoxyethyl acetate 805.23
    2-ethylhexyl acetate 537.85
    1,2,4-trichlorobenzene 632.26
    4-methylpyridine 1045.33
    dibutyl ether 551.29
    2,6-dimethyl-4-heptanol 169.91
    DEF 1219.15
    dimethyl isosorbide 768.5
    tetrachloroethylene 1499.88
    eugenol 372.99
    triacetin 692.58
    span 80 417.36
    1,4-butanediol 160.42
    1,1-dichloroethane 1465.68
    2-methyl-1-pentanol 424.27
    methyl formate 348.87
    2-methyl-1-butanol 509.28
    n-decane 40.09
    butyronitrile 700.67
    3,7-dimethyl-1-octanol 208.55
    1-chlorooctane 206.57
    1-chlorotetradecane 65.7
    n-nonane 42.35
    undecane 26.4
    tert-butylcyclohexane 83.68
    cyclooctane 80.9
    cyclopentanol 699.38
    tetrahydropyran 2134.93
    tert-amyl methyl ether 649.13
    2,5,8-trioxanonane 816.95
    1-hexene 483.97
    2-isopropoxyethanol 536.01
    2,2,2-trifluoroethanol 155.94
    methyl butyrate 1110.39

    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