Hexyl hex-3-enoate

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  • Identifiers

    CAS number
    89352-68-1

    Molecular formula
    C12H22O2

    SMILES
    CCCCCCOC(=O)CC=CCC

    Safety labels

  • Odor profile

    Fragrance
    Green 93.78%
    Fruity 92.5%
    Tropical 71.14%
    Apple 68.85%
    Waxy 63.24%
    Pear 59.97%
    Pineapple 49.31%
    Fresh 48.83%
    Melon 48.6%
    Vegetable 45.34%

     

    Flavor
    Fruity 66.11%
    Green 66.03%
    Waxy 45.71%
    Tropical 42.68%
    Apple 42.42%
    Pear 41.05%
    Fresh 36.8%
    Pineapple 31.49%
    Fatty 31.17%
    Oily 29.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.87 (neutral)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    247°C

    Flash point

    • 104.88 ˚C est.

  • Synonyms

    • 89352-68-1
    • 89352-68-1

  • Applications

    Hexyl hex-3-enoate (CAS number: 89352-68-1) is the ester of hex-3-enoic acid and hexanol; in industry it is considered a fragrance ingredient and odorant. It may act as a fixative in perfumery formulations and as a scent component in cosmetics and personal care products. It may be evaluated for use as a flavor/aroma precursor in flavor chemistry. In industrial manufacturing, Hexyl hex-3-enoate can be used as a solvent or carrier in coatings, inks, or as an intermediate in the synthesis of fragrance-related chemicals. It may also be considered for other chemical synthesis applications in the plastics or polymer sectors, depending on formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5475.69
    methanol 5833.75
    isopropanol 3700.19
    water 0.14
    ethyl acetate 5019.61
    n-propanol 3514.91
    acetone 8063.42
    n-butanol 3312.18
    acetonitrile 3842.1
    DMF 5808.13
    toluene 1875.52
    isobutanol 2743.48
    1,4-dioxane 4621.87
    methyl acetate 3096.87
    THF 7299.87
    2-butanone 4582.69
    n-pentanol 2101.14
    sec-butanol 2976.68
    n-hexane 791.09
    ethylene glycol 417.36
    NMP 4164.28
    cyclohexane 1286.9
    DMSO 7077.6
    n-butyl acetate 3367.65
    n-octanol 725.21
    chloroform 6762.49
    n-propyl acetate 2501.01
    acetic acid 3109.33
    dichloromethane 7693.54
    cyclohexanone 6286.87
    propylene glycol 722.29
    isopropyl acetate 2921.45
    DMAc 3489.16
    2-ethoxyethanol 2052.39
    isopentanol 2767.05
    n-heptane 292.11
    ethyl formate 1907.7
    1,2-dichloroethane 6333.28
    n-hexanol 2107.4
    2-methoxyethanol 3773.06
    isobutyl acetate 1361.49
    tetrachloromethane 1043.94
    n-pentyl acetate 1588.52
    transcutol 7429.44
    n-heptanol 662.55
    ethylbenzene 852.36
    MIBK 2157.41
    2-propoxyethanol 2666.93
    tert-butanol 4009.18
    MTBE 4408.53
    2-butoxyethanol 1213.87
    propionic acid 2120.44
    o-xylene 915.49
    formic acid 593.13
    diethyl ether 5303.78
    m-xylene 1097.99
    p-xylene 1015.86
    chlorobenzene 2251.66
    dimethyl carbonate 822.55
    n-octane 103.67
    formamide 1041.56
    cyclopentanone 5293.27
    2-pentanone 4691.65
    anisole 1481.78
    cyclopentyl methyl ether 3950.65
    gamma-butyrolactone 4795.57
    1-methoxy-2-propanol 2978.94
    pyridine 4423.66
    3-pentanone 2873.94
    furfural 2941.08
    n-dodecane 68.93
    diethylene glycol 1495.97
    diisopropyl ether 1256.51
    tert-amyl alcohol 3098.57
    acetylacetone 3895.95
    n-hexadecane 83.52
    acetophenone 1316.92
    methyl propionate 2830.74
    isopentyl acetate 2667.06
    trichloroethylene 8706.07
    n-nonanol 619.05
    cyclohexanol 3260.58
    benzyl alcohol 1148.38
    2-ethylhexanol 1282.83
    isooctanol 591.03
    dipropyl ether 1762.05
    1,2-dichlorobenzene 1788.25
    ethyl lactate 698.3
    propylene carbonate 2283.54
    n-methylformamide 2320.81
    2-pentanol 2440.52
    n-pentane 598.87
    1-propoxy-2-propanol 2068.11
    1-methoxy-2-propyl acetate 2209.64
    2-(2-methoxypropoxy) propanol 1157.33
    mesitylene 665.77
    ε-caprolactone 4173.62
    p-cymene 464.7
    epichlorohydrin 5900.09
    1,1,1-trichloroethane 4724.71
    2-aminoethanol 1173.78
    morpholine-4-carbaldehyde 3251.07
    sulfolane 5191.2
    2,2,4-trimethylpentane 226.59
    2-methyltetrahydrofuran 6165.25
    n-hexyl acetate 2079.07
    isooctane 186.41
    2-(2-butoxyethoxy)ethanol 1787.73
    sec-butyl acetate 1668.2
    tert-butyl acetate 2551.09
    decalin 405.98
    glycerin 763.22
    diglyme 3200.31
    acrylic acid 1453.56
    isopropyl myristate 651.56
    n-butyric acid 3960.41
    acetyl acetate 2240.55
    di(2-ethylhexyl) phthalate 522.58
    ethyl propionate 2060.1
    nitromethane 5052.1
    1,2-diethoxyethane 3194.73
    benzonitrile 1689.4
    trioctyl phosphate 383.01
    1-bromopropane 4340.42
    gamma-valerolactone 5298.31
    n-decanol 428.36
    triethyl phosphate 596.27
    4-methyl-2-pentanol 1127.27
    propionitrile 2725.68
    vinylene carbonate 1902.19
    1,1,2-trichlorotrifluoroethane 3005.12
    DMS 1344.21
    cumene 502.17
    2-octanol 533.03
    2-hexanone 2543.56
    octyl acetate 804.64
    limonene 945.56
    1,2-dimethoxyethane 3746.02
    ethyl orthosilicate 622.95
    tributyl phosphate 573.46
    diacetone alcohol 2154.45
    N,N-dimethylaniline 948.47
    acrylonitrile 2737.04
    aniline 1847.43
    1,3-propanediol 1825.87
    bromobenzene 2649.25
    dibromomethane 5453.99
    1,1,2,2-tetrachloroethane 6675.73
    2-methyl-cyclohexyl acetate 1182.96
    tetrabutyl urea 732.61
    diisobutyl methanol 650.52
    2-phenylethanol 1192.27
    styrene 1244.47
    dioctyl adipate 918.36
    dimethyl sulfate 1178.83
    ethyl butyrate 1871.89
    methyl lactate 934.89
    butyl lactate 1004.33
    diethyl carbonate 999.28
    propanediol butyl ether 1149.89
    triethyl orthoformate 1009.32
    p-tert-butyltoluene 441.95
    methyl 4-tert-butylbenzoate 958.77
    morpholine 6758.66
    tert-butylamine 2642.17
    n-dodecanol 312.72
    dimethoxymethane 3172.55
    ethylene carbonate 1743.4
    cyrene 862.01
    2-ethoxyethyl acetate 1916.53
    2-ethylhexyl acetate 1936.27
    1,2,4-trichlorobenzene 1940.3
    4-methylpyridine 4292.95
    dibutyl ether 1661.38
    2,6-dimethyl-4-heptanol 650.52
    DEF 4309.56
    dimethyl isosorbide 1872.86
    tetrachloroethylene 4101.78
    eugenol 915.87
    triacetin 1445.76
    span 80 1155.37
    1,4-butanediol 680.93
    1,1-dichloroethane 5741.68
    2-methyl-1-pentanol 1814.22
    methyl formate 1424.57
    2-methyl-1-butanol 2543.1
    n-decane 129.76
    butyronitrile 3627.36
    3,7-dimethyl-1-octanol 831.46
    1-chlorooctane 690.12
    1-chlorotetradecane 223.08
    n-nonane 138.93
    undecane 89.95
    tert-butylcyclohexane 330.27
    cyclooctane 282.71
    cyclopentanol 2758.98
    tetrahydropyran 7392.92
    tert-amyl methyl ether 2598.79
    2,5,8-trioxanonane 1951.42
    1-hexene 2491.8
    2-isopropoxyethanol 1550.78
    2,2,2-trifluoroethanol 621.44
    methyl butyrate 3038.91

    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