Hexanoic acid, 4-hexen-1-yl ester

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  • Identifiers

    CAS number
    88552-98-1

    Molecular formula
    C12H22O2

    SMILES
    CCCCCC(=O)OCCC/C=C/C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.7%
    Green 88.0%
    Tropical 63.18%
    Waxy 58.32%
    Apple 58.16%
    Pear 50.37%
    Pineapple 48.43%
    Fatty 42.04%
    Winey 41.0%
    Herbal 40.82%

     

    Flavor
    Green 74.69%
    Fruity 71.54%
    Waxy 52.02%
    Apple 51.74%
    Pear 48.18%
    Tropical 45.37%
    Fresh 42.73%
    Pineapple 35.73%
    Melon 32.04%
    Sweet 30.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.92 (neutral)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    240°C

    Flash point

    • 105.6 ˚C est.

  • Synonyms

    • Hexanoic acid, 4-hexen-1-yl ester
    • (4E)-4-Hexenyl hexanoate #
    • DYOGMCCRMUFRSF-HWKANZROSA-N
    • DTXSID001367170
    • 88552-98-1
    • 88552-98-1

  • Applications

    Hexanoic acid, 4-hexen-1-yl ester (CAS 88552-98-1) is an ester of hexanoic acid and 4-hexen-1-ol, commonly used as an intermediate in fragrance synthesis and as a fragrance component or precursor for aroma compounds. Owing to the alkenyl moiety in the alcohol-derived fragment, it can function as a monomer or comonomer in unsaturated polyesters and related coating systems, enabling crosslinking or property tuning in resins and coatings. In the plastics and adhesive sectors, it may serve as a plasticizer or reactive diluent to adjust flexibility and processing. In cosmetics and personal care, it may be used as a fragrance ingredient or solvent in formulations, subject to local regulations and formulation limits. Additionally its ester/olefin combination makes it a potential synthetic precursor for other functional esters or polymers in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5105.68
    methanol 5640.99
    isopropanol 3583.92
    water 0.22
    ethyl acetate 4274.3
    n-propanol 3328.99
    acetone 6276.55
    n-butanol 3197.18
    acetonitrile 3558.87
    DMF 4337.72
    toluene 1616.46
    isobutanol 2656.32
    1,4-dioxane 4198.61
    methyl acetate 2616.69
    THF 5789.92
    2-butanone 3704.08
    n-pentanol 2139.04
    sec-butanol 2961.15
    n-hexane 820.88
    ethylene glycol 352.07
    NMP 3116.1
    cyclohexane 1287.82
    DMSO 5295.82
    n-butyl acetate 3048.73
    n-octanol 810.04
    chloroform 6511.5
    n-propyl acetate 2256.43
    acetic acid 2917.66
    dichloromethane 6919.81
    cyclohexanone 4999.09
    propylene glycol 624.74
    isopropyl acetate 2537.27
    DMAc 2764.38
    2-ethoxyethanol 1886.25
    isopentanol 2750.95
    n-heptane 316.35
    ethyl formate 1724.39
    1,2-dichloroethane 5027.84
    n-hexanol 2115.54
    2-methoxyethanol 3127.29
    isobutyl acetate 1319.99
    tetrachloromethane 1021.19
    n-pentyl acetate 1550.06
    transcutol 6704.1
    n-heptanol 705.45
    ethylbenzene 835.94
    MIBK 1893.91
    2-propoxyethanol 2475.48
    tert-butanol 3785.25
    MTBE 4027.37
    2-butoxyethanol 1187.08
    propionic acid 1890.33
    o-xylene 850.45
    formic acid 553.16
    diethyl ether 4959.52
    m-xylene 988.36
    p-xylene 1000.73
    chlorobenzene 1997.55
    dimethyl carbonate 647.35
    n-octane 122.81
    formamide 882.66
    cyclopentanone 4111.99
    2-pentanone 3735.55
    anisole 1363.27
    cyclopentyl methyl ether 3239.24
    gamma-butyrolactone 3712.74
    1-methoxy-2-propanol 2457.89
    pyridine 3782.34
    3-pentanone 2297.03
    furfural 2431.95
    n-dodecane 83.32
    diethylene glycol 1295.97
    diisopropyl ether 1168.62
    tert-amyl alcohol 2988.3
    acetylacetone 3032.26
    n-hexadecane 99.18
    acetophenone 1197.27
    methyl propionate 2240.77
    isopentyl acetate 2379.03
    trichloroethylene 6970.11
    n-nonanol 683.13
    cyclohexanol 2979.01
    benzyl alcohol 1078.79
    2-ethylhexanol 1265.99
    isooctanol 615.19
    dipropyl ether 1677.82
    1,2-dichlorobenzene 1561.11
    ethyl lactate 628.73
    propylene carbonate 1930.4
    n-methylformamide 1846.01
    2-pentanol 2416.93
    n-pentane 617.8
    1-propoxy-2-propanol 1905.15
    1-methoxy-2-propyl acetate 1835.6
    2-(2-methoxypropoxy) propanol 1095.35
    mesitylene 609.92
    ε-caprolactone 3602.21
    p-cymene 454.85
    epichlorohydrin 4685.73
    1,1,1-trichloroethane 4097.98
    2-aminoethanol 1034.72
    morpholine-4-carbaldehyde 2714.42
    sulfolane 3900.62
    2,2,4-trimethylpentane 234.81
    2-methyltetrahydrofuran 5049.55
    n-hexyl acetate 2008.38
    isooctane 193.33
    2-(2-butoxyethoxy)ethanol 1652.03
    sec-butyl acetate 1547.36
    tert-butyl acetate 2186.83
    decalin 405.33
    glycerin 681.57
    diglyme 2892.17
    acrylic acid 1310.96
    isopropyl myristate 632.53
    n-butyric acid 3613.46
    acetyl acetate 1905.31
    di(2-ethylhexyl) phthalate 511.94
    ethyl propionate 1833.75
    nitromethane 4084.19
    1,2-diethoxyethane 2931.76
    benzonitrile 1614.39
    trioctyl phosphate 374.25
    1-bromopropane 3891.06
    gamma-valerolactone 4250.11
    n-decanol 465.77
    triethyl phosphate 564.95
    4-methyl-2-pentanol 1120.38
    propionitrile 2537.85
    vinylene carbonate 1650.11
    1,1,2-trichlorotrifluoroethane 2484.27
    DMS 1151.6
    cumene 495.49
    2-octanol 574.53
    2-hexanone 2290.99
    octyl acetate 788.4
    limonene 882.78
    1,2-dimethoxyethane 3355.64
    ethyl orthosilicate 592.55
    tributyl phosphate 539.83
    diacetone alcohol 1782.52
    N,N-dimethylaniline 880.25
    acrylonitrile 2441.35
    aniline 1626.85
    1,3-propanediol 1646.77
    bromobenzene 2297.79
    dibromomethane 5095.73
    1,1,2,2-tetrachloroethane 5450.96
    2-methyl-cyclohexyl acetate 1094.64
    tetrabutyl urea 679.91
    diisobutyl methanol 639.6
    2-phenylethanol 1094.17
    styrene 1186.6
    dioctyl adipate 862.39
    dimethyl sulfate 906.22
    ethyl butyrate 1708.49
    methyl lactate 757.82
    butyl lactate 932.4
    diethyl carbonate 952.48
    propanediol butyl ether 1104.05
    triethyl orthoformate 950.89
    p-tert-butyltoluene 428.34
    methyl 4-tert-butylbenzoate 921.23
    morpholine 5648.83
    tert-butylamine 2558.05
    n-dodecanol 342.99
    dimethoxymethane 2543.72
    ethylene carbonate 1500.48
    cyrene 811.3
    2-ethoxyethyl acetate 1730.18
    2-ethylhexyl acetate 1759.92
    1,2,4-trichlorobenzene 1670.79
    4-methylpyridine 3716.07
    dibutyl ether 1655.25
    2,6-dimethyl-4-heptanol 639.6
    DEF 3361.21
    dimethyl isosorbide 1677.19
    tetrachloroethylene 3484.88
    eugenol 891.12
    triacetin 1338.47
    span 80 1123.73
    1,4-butanediol 662.02
    1,1-dichloroethane 4950.76
    2-methyl-1-pentanol 1819.8
    methyl formate 1137.9
    2-methyl-1-butanol 2491.43
    n-decane 156.89
    butyronitrile 3507.01
    3,7-dimethyl-1-octanol 833.26
    1-chlorooctane 717.99
    1-chlorotetradecane 233.79
    n-nonane 166.44
    undecane 109.44
    tert-butylcyclohexane 332.96
    cyclooctane 284.32
    cyclopentanol 2398.84
    tetrahydropyran 6506.94
    tert-amyl methyl ether 2348.35
    2,5,8-trioxanonane 1818.06
    1-hexene 2436.74
    2-isopropoxyethanol 1483.9
    2,2,2-trifluoroethanol 574.85
    methyl butyrate 2676.28

    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