Decanoic acid, 3-hexenyl ester, (Z)-

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  • Identifiers

    CAS number
    85554-69-4

    Molecular formula
    C16H30O2

    SMILES
    CCCCCCCCCC(=O)OCC/C=C\CC

    Retention indicies (RI)

    • Carbowax: 2054.0

  • Odor profile

    Fruity 80.95%
    Green 76.42%
    Waxy 67.33%
    Fatty 65.74%
    Oily 56.27%
    Winey 47.56%
    Pear 46.41%
    Floral 42.88%
    Tropical 42.69%
    Melon 42.46%

    Scent© AI

  • Properties

    XLogP3-AA
    6.0

    Molecular weight
    254.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    305°C

    Flash point est.
    138.62 ˚C

  • Synonyms

    • (Z)-3-Hexenyl decanoate
    • 85554-69-4
    • 3-Hexenyl decanoate
    • cis-3-Hexenyl decanoate
    • Decanoic acid, 3-hexenyl ester, (Z)-
    • [(Z)-hex-3-enyl] decanoate
    • EINECS 287-601-3
    • z-3-hexenyl decanoate
    • cis-3-Hexenyl n-decanoate
    • (3Z)-3-Hexenyl decanoate
    • SCHEMBL21958204
    • (3Z)-3-Hexen-1-yl decanoate
    • (Z)-Hex-3-en-1-yl decanoate
    • DTXSID10893869
    • (3Z)-HEX-3-EN-1-YL DECANOATE
    • NS00064844
    • Q63391899

  • Applications

    (Z)-3-Hexenyl decanoate (Decanoic acid, 3-hexenyl ester, (Z)-; CAS 85554-69-4) is used mainly as a flavor and fragrance ingredient, imparting green, leafy, fresh, fruity and slightly fatty notes; its low volatility provides fixation and longevity in fine fragrances, air care, candles, detergents, and personal care; in foods and beverages it serves as a flavoring (at regulation-compliant levels) for confections, chewing gum, baked goods, and fruit drinks; it is also employed in R&D as a reference standard, for microencapsulation/controlled release, as a model compound in mass transfer and flavor stability studies, and in formulations targeting more sustainable solvent profiles.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3252.53
    methanol 2923.11
    isopropanol 3290.32
    water 0.03
    ethyl acetate 6000.79
    n-propanol 3140.36
    acetone 7850.8
    n-butanol 3128.53
    acetonitrile 3055.58
    DMF 5041.38
    toluene 2328.7
    isobutanol 2717.08
    1,4-dioxane 4717.61
    methyl acetate 3398.61
    THF 7646.18
    2-butanone 5638.92
    n-pentanol 2089.35
    sec-butanol 3183.71
    n-hexane 1239.24
    ethylene glycol 117.14
    NMP 4511.84
    cyclohexane 2273.7
    DMSO 6120.81
    n-butyl acetate 4323.32
    n-octanol 853.06
    chloroform 7124.49
    n-propyl acetate 4235.3
    acetic acid 1773.49
    dichloromethane 8409.63
    cyclohexanone 8753.52
    propylene glycol 334.32
    isopropyl acetate 4031.2
    DMAc 4093.77
    2-ethoxyethanol 2114.62
    isopentanol 2997.7
    n-heptane 491.94
    ethyl formate 1880.3
    1,2-dichloroethane 7064.42
    n-hexanol 1802.88
    2-methoxyethanol 3033.82
    isobutyl acetate 2326.54
    tetrachloromethane 1378.95
    n-pentyl acetate 2889.14
    transcutol 8160.02
    n-heptanol 798.37
    ethylbenzene 1189.28
    MIBK 3335.92
    2-propoxyethanol 2421.95
    tert-butanol 3868.4
    MTBE 6243.49
    2-butoxyethanol 1512.1
    propionic acid 1682.13
    o-xylene 1318.79
    formic acid 243.5
    diethyl ether 7319.52
    m-xylene 1431.37
    p-xylene 1531.73
    chlorobenzene 2623.35
    dimethyl carbonate 815.02
    n-octane 166.12
    formamide 557.26
    cyclopentanone 6741.18
    2-pentanone 6227.8
    anisole 1856.12
    cyclopentyl methyl ether 5510.39
    gamma-butyrolactone 5283.38
    1-methoxy-2-propanol 2730.83
    pyridine 5066.13
    3-pentanone 3962.95
    furfural 3251.6
    n-dodecane 85.15
    diethylene glycol 958.98
    diisopropyl ether 1931.84
    tert-amyl alcohol 3355.32
    acetylacetone 4315.19
    n-hexadecane 106.73
    acetophenone 1727.83
    methyl propionate 3308.83
    isopentyl acetate 3636.06
    trichloroethylene 9204.43
    n-nonanol 743.41
    cyclohexanol 3805.22
    benzyl alcohol 1207.76
    2-ethylhexanol 1421.2
    isooctanol 769.42
    dipropyl ether 2850.97
    1,2-dichlorobenzene 2349.34
    ethyl lactate 861.46
    propylene carbonate 2646.96
    n-methylformamide 1852.53
    2-pentanol 2764.84
    n-pentane 821.1
    1-propoxy-2-propanol 2339.78
    1-methoxy-2-propyl acetate 2789.62
    2-(2-methoxypropoxy) propanol 1270.6
    mesitylene 938.08
    ε-caprolactone 5771.74
    p-cymene 642.95
    epichlorohydrin 6520.88
    1,1,1-trichloroethane 5988.62
    2-aminoethanol 566.93
    morpholine-4-carbaldehyde 3514.4
    sulfolane 5810.25
    2,2,4-trimethylpentane 331.8
    2-methyltetrahydrofuran 8006.59
    n-hexyl acetate 3121.41
    isooctane 255.43
    2-(2-butoxyethoxy)ethanol 1908.25
    sec-butyl acetate 2953.8
    tert-butyl acetate 3832.39
    decalin 632.88
    glycerin 376.21
    diglyme 3900.96
    acrylic acid 927.16
    isopropyl myristate 883.03
    n-butyric acid 3960.45
    acetyl acetate 2336.25
    di(2-ethylhexyl) phthalate 623.6
    ethyl propionate 3484.37
    nitromethane 3691.18
    1,2-diethoxyethane 4422.5
    benzonitrile 1997.08
    trioctyl phosphate 477.86
    1-bromopropane 5533.51
    gamma-valerolactone 6810.3
    n-decanol 479.39
    triethyl phosphate 831.71
    4-methyl-2-pentanol 1303.73
    propionitrile 2735.17
    vinylene carbonate 2022.7
    1,1,2-trichlorotrifluoroethane 2996.05
    DMS 1656.94
    cumene 723.63
    2-octanol 730.31
    2-hexanone 3884.15
    octyl acetate 1070.47
    limonene 1377.57
    1,2-dimethoxyethane 4535.71
    ethyl orthosilicate 885.68
    tributyl phosphate 725.13
    diacetone alcohol 2730.64
    N,N-dimethylaniline 1224.44
    acrylonitrile 2418.3
    aniline 2026.0
    1,3-propanediol 1221.87
    bromobenzene 3237.08
    dibromomethane 6291.1
    1,1,2,2-tetrachloroethane 7857.27
    2-methyl-cyclohexyl acetate 1712.71
    tetrabutyl urea 965.68
    diisobutyl methanol 840.1
    2-phenylethanol 1199.22
    styrene 1696.0
    dioctyl adipate 1244.0
    dimethyl sulfate 1215.34
    ethyl butyrate 2888.63
    methyl lactate 825.25
    butyl lactate 1497.71
    diethyl carbonate 1389.23
    propanediol butyl ether 1206.65
    triethyl orthoformate 1608.83
    p-tert-butyltoluene 600.84
    methyl 4-tert-butylbenzoate 1338.33
    morpholine 7055.24
    tert-butylamine 2640.58
    n-dodecanol 351.8
    dimethoxymethane 3238.0
    ethylene carbonate 2037.44
    cyrene 978.87
    2-ethoxyethyl acetate 2901.76
    2-ethylhexyl acetate 2897.46
    1,2,4-trichlorobenzene 2516.35
    4-methylpyridine 5230.04
    dibutyl ether 2889.87
    2,6-dimethyl-4-heptanol 840.1
    DEF 5710.03
    dimethyl isosorbide 2249.4
    tetrachloroethylene 4966.53
    eugenol 1118.21
    triacetin 2005.9
    span 80 1280.93
    1,4-butanediol 445.67
    1,1-dichloroethane 6667.31
    2-methyl-1-pentanol 1964.31
    methyl formate 1039.58
    2-methyl-1-butanol 2831.74
    n-decane 193.38
    butyronitrile 3742.5
    3,7-dimethyl-1-octanol 988.36
    1-chlorooctane 1006.42
    1-chlorotetradecane 284.1
    n-nonane 211.01
    undecane 118.83
    tert-butylcyclohexane 471.33
    cyclooctane 519.33
    cyclopentanol 3078.82
    tetrahydropyran 10013.54
    tert-amyl methyl ether 3843.33
    2,5,8-trioxanonane 2171.74
    1-hexene 3351.26
    2-isopropoxyethanol 1796.0
    2,2,2-trifluoroethanol 425.77
    methyl butyrate 4664.62

    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

Botanical

Name CAS Botanical Proportion
Lavender (France) 2a 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.14%