Butyl (2E)-2-hexenoate

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  • Identifiers

    CAS number
    54411-16-4

    Molecular formula
    C10H18O2

    SMILES
    CCCCOC(=O)/C=C/CCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.74%
    Green 85.81%
    Apple 66.28%
    Tropical 59.3%
    Pineapple 54.99%
    Pear 53.67%
    Waxy 52.38%
    Fresh 48.45%
    Banana 46.97%
    Sweet 44.99%

     

    Flavor
    Fruity 75.61%
    Green 71.39%
    Apple 46.53%
    Fatty 38.72%
    Tropical 36.64%
    Pineapple 36.15%
    Pear 35.85%
    Waxy 33.51%
    Vegetable 32.3%
    Sweet 32.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.54 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 84.41 ˚C est.

  • Synonyms

    • Butyl (2E)-2-hexenoate
    • butyl (E)-hex-2-enoate
    • 2-Hexenoic acid, butyl ester, (E)-
    • (E)-2-Hexenoic acid butyl ester
    • 54411-16-4
    • Butyl (E)-2-hexenoate
    • Butyl trans-hex-2-enoate
    • butyl-(e)-hex-2-enoate
    • SCHEMBL6661633
    • OPVSKLFHWQRZKR-BQYQJAHWSA-N
    • (E)-2-hexenoic acid, butyl ester
    • DB-310158
    • 54411-16-4

  • Applications

    Butyl (2E)-2-hexenoate (CAS 54411-16-4) is predominantly used as a fragrance ingredient in perfumery and cosmetics, contributing a fruity, green note to products such as perfumes, moisturizers, soaps, and other personal care items. It is also considered a flavor/aroma component in select food and beverage formulations where permitted by regulations. In household products and cleaners, it serves as a fragrance additive to impart a pleasant odor. In industrial manufacturing, it can function as a fragrance intermediate and solvent in formulations for coatings, inks, and cleaning products. Additionally, it may be evaluated as a plasticizer or processing aid in specialty polymer systems, depending on formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6937.88
    methanol 7166.64
    isopropanol 4608.16
    water 0.43
    ethyl acetate 4598.91
    n-propanol 4345.23
    acetone 8321.56
    n-butanol 4118.45
    acetonitrile 4446.68
    DMF 8169.49
    toluene 1543.32
    isobutanol 3349.52
    1,4-dioxane 4484.07
    methyl acetate 3211.3
    THF 7148.96
    2-butanone 4637.03
    n-pentanol 2494.2
    sec-butanol 3651.7
    n-hexane 751.87
    ethylene glycol 611.0
    NMP 5171.29
    cyclohexane 1335.84
    DMSO 7132.1
    n-butyl acetate 3580.8
    n-octanol 1009.6
    chloroform 7266.9
    n-propyl acetate 2312.09
    acetic acid 4918.55
    dichloromethane 7773.03
    cyclohexanone 6414.66
    propylene glycol 1008.94
    isopropyl acetate 2527.11
    DMAc 3936.7
    2-ethoxyethanol 2086.1
    isopentanol 3145.18
    n-heptane 318.67
    ethyl formate 2454.2
    1,2-dichloroethane 6051.0
    n-hexanol 2626.95
    2-methoxyethanol 4456.52
    isobutyl acetate 1251.65
    tetrachloromethane 942.6
    n-pentyl acetate 1603.93
    transcutol 6504.95
    n-heptanol 880.98
    ethylbenzene 819.76
    MIBK 1987.37
    2-propoxyethanol 2908.38
    tert-butanol 4760.24
    MTBE 3503.18
    2-butoxyethanol 1309.1
    propionic acid 2825.88
    o-xylene 828.19
    formic acid 918.18
    diethyl ether 4050.73
    m-xylene 927.19
    p-xylene 1050.8
    chlorobenzene 2530.7
    dimethyl carbonate 896.5
    n-octane 123.92
    formamide 1505.86
    cyclopentanone 5868.18
    2-pentanone 4279.74
    anisole 1538.52
    cyclopentyl methyl ether 3395.14
    gamma-butyrolactone 5774.49
    1-methoxy-2-propanol 3253.82
    pyridine 5252.18
    3-pentanone 2591.77
    furfural 3935.18
    n-dodecane 95.39
    diethylene glycol 1728.38
    diisopropyl ether 1030.49
    tert-amyl alcohol 3527.34
    acetylacetone 3789.27
    n-hexadecane 111.21
    acetophenone 1428.8
    methyl propionate 2795.68
    isopentyl acetate 2739.23
    trichloroethylene 9944.11
    n-nonanol 827.15
    cyclohexanol 3531.49
    benzyl alcohol 1317.49
    2-ethylhexanol 1470.17
    isooctanol 724.13
    dipropyl ether 1612.64
    1,2-dichlorobenzene 1981.33
    ethyl lactate 732.12
    propylene carbonate 2954.92
    n-methylformamide 3224.57
    2-pentanol 2809.48
    n-pentane 629.03
    1-propoxy-2-propanol 2235.03
    1-methoxy-2-propyl acetate 2061.19
    2-(2-methoxypropoxy) propanol 1196.65
    mesitylene 581.14
    ε-caprolactone 4570.07
    p-cymene 492.92
    epichlorohydrin 6383.4
    1,1,1-trichloroethane 4736.72
    2-aminoethanol 1544.71
    morpholine-4-carbaldehyde 3713.42
    sulfolane 5510.2
    2,2,4-trimethylpentane 217.17
    2-methyltetrahydrofuran 5678.14
    n-hexyl acetate 2191.61
    isooctane 194.73
    2-(2-butoxyethoxy)ethanol 1783.89
    sec-butyl acetate 1442.01
    tert-butyl acetate 2241.93
    decalin 379.49
    glycerin 1013.42
    diglyme 3128.33
    acrylic acid 2177.7
    isopropyl myristate 710.2
    n-butyric acid 4997.65
    acetyl acetate 2301.98
    di(2-ethylhexyl) phthalate 574.3
    ethyl propionate 1880.57
    nitromethane 6447.19
    1,2-diethoxyethane 2621.12
    benzonitrile 2159.07
    trioctyl phosphate 448.72
    1-bromopropane 3995.72
    gamma-valerolactone 5748.82
    n-decanol 564.54
    triethyl phosphate 584.58
    4-methyl-2-pentanol 1227.65
    propionitrile 3193.13
    vinylene carbonate 2499.55
    1,1,2-trichlorotrifluoroethane 3382.21
    DMS 1281.02
    cumene 505.71
    2-octanol 693.47
    2-hexanone 2417.53
    octyl acetate 921.74
    limonene 966.42
    1,2-dimethoxyethane 4010.07
    ethyl orthosilicate 562.43
    tributyl phosphate 610.81
    diacetone alcohol 2170.95
    N,N-dimethylaniline 992.79
    acrylonitrile 3637.92
    aniline 2011.29
    1,3-propanediol 2472.87
    bromobenzene 2810.72
    dibromomethane 5585.84
    1,1,2,2-tetrachloroethane 7201.22
    2-methyl-cyclohexyl acetate 1114.76
    tetrabutyl urea 806.03
    diisobutyl methanol 712.4
    2-phenylethanol 1338.74
    styrene 1245.0
    dioctyl adipate 974.06
    dimethyl sulfate 1214.43
    ethyl butyrate 1844.31
    methyl lactate 1082.31
    butyl lactate 1085.48
    diethyl carbonate 1034.87
    propanediol butyl ether 1371.52
    triethyl orthoformate 979.04
    p-tert-butyltoluene 465.64
    methyl 4-tert-butylbenzoate 1006.87
    morpholine 6880.15
    tert-butylamine 3019.04
    n-dodecanol 420.69
    dimethoxymethane 3280.74
    ethylene carbonate 2227.11
    cyrene 892.58
    2-ethoxyethyl acetate 1786.21
    2-ethylhexyl acetate 1908.96
    1,2,4-trichlorobenzene 2133.94
    4-methylpyridine 4938.59
    dibutyl ether 1523.49
    2,6-dimethyl-4-heptanol 712.4
    DEF 4347.92
    dimethyl isosorbide 1799.82
    tetrachloroethylene 4357.87
    eugenol 1020.83
    triacetin 1370.06
    span 80 1331.67
    1,4-butanediol 884.44
    1,1-dichloroethane 5990.32
    2-methyl-1-pentanol 1954.38
    methyl formate 2059.93
    2-methyl-1-butanol 2934.82
    n-decane 172.26
    butyronitrile 4388.43
    3,7-dimethyl-1-octanol 1013.44
    1-chlorooctane 770.58
    1-chlorotetradecane 269.61
    n-nonane 178.52
    undecane 123.52
    tert-butylcyclohexane 315.18
    cyclooctane 273.84
    cyclopentanol 3361.48
    tetrahydropyran 6763.54
    tert-amyl methyl ether 2209.97
    2,5,8-trioxanonane 1951.71
    1-hexene 2306.17
    2-isopropoxyethanol 1431.24
    2,2,2-trifluoroethanol 887.73
    methyl butyrate 2980.47

    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