3-Hexenoic acid, butyl ester, (Z)-

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  • Identifiers

    CAS number
    69668-84-4

    Molecular formula
    C10H18O2

    SMILES
    CCCCOC(=O)C/C=C\CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 92.49%
    Green 91.12%
    Apple 72.2%
    Tropical 70.82%
    Pineapple 57.98%
    Pear 57.1%
    Waxy 54.66%
    Fresh 50.99%
    Banana 45.68%
    Melon 44.52%

     

    Flavor
    Fruity 68.36%
    Green 58.16%
    Apple 44.31%
    Tropical 43.2%
    Pineapple 40.79%
    Pear 37.0%
    Fresh 33.54%
    Waxy 28.24%
    Fruit 28.21%
    Grassy 26.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.92 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    207°C

    Flash point

    • 83.47 ˚C est.

  • Synonyms

    • 3-Hexenoic acid, butyl ester, (Z)-
    • butyl (Z)-hex-3-enoate
    • 69668-84-4
    • butyl cis-hex-3-enoate
    • Butyl (Z)-3-hexenoate
    • (Z)-3-Hexenoic acid butyl ester
    • Butyl (3Z)-3-hexenoate #
    • SCHEMBL1759155
    • 69668-84-4

  • Applications

    3-Hexenoic acid, butyl ester, (Z)- (CAS 69668-84-4) is an unsaturated aliphatic ester primarily used as a fragrance ingredient, imparting fruity and green aroma notes in perfumery and cosmetics. It may be employed in household products to contribute scent, and in coatings/inks as a fragrance additive. It also serves as an intermediate in fragrance chemistry for the synthesis of related aroma compounds, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4200.29
    methanol 4618.16
    isopropanol 2821.43
    water 0.47
    ethyl acetate 2767.55
    n-propanol 2607.71
    acetone 4685.65
    n-butanol 2496.99
    acetonitrile 2700.77
    DMF 4276.58
    toluene 1043.36
    isobutanol 2007.32
    1,4-dioxane 3295.75
    methyl acetate 1956.89
    THF 4516.28
    2-butanone 2519.09
    n-pentanol 1602.45
    sec-butanol 2265.2
    n-hexane 527.97
    ethylene glycol 414.8
    NMP 2962.26
    cyclohexane 926.13
    DMSO 4460.98
    n-butyl acetate 2188.95
    n-octanol 687.68
    chloroform 5250.97
    n-propyl acetate 1407.4
    acetic acid 3136.23
    dichloromethane 5218.1
    cyclohexanone 3689.63
    propylene glycol 667.26
    isopropyl acetate 1538.46
    DMAc 2384.28
    2-ethoxyethanol 1418.42
    isopentanol 1987.48
    n-heptane 229.74
    ethyl formate 1400.58
    1,2-dichloroethane 3580.0
    n-hexanol 1729.91
    2-methoxyethanol 2701.25
    isobutyl acetate 803.63
    tetrachloromethane 717.63
    n-pentyl acetate 1020.94
    transcutol 4855.37
    n-heptanol 565.31
    ethylbenzene 571.1
    MIBK 1166.55
    2-propoxyethanol 1973.28
    tert-butanol 3101.86
    MTBE 2328.27
    2-butoxyethanol 893.52
    propionic acid 1719.32
    o-xylene 576.03
    formic acid 604.98
    diethyl ether 2692.01
    m-xylene 645.27
    p-xylene 727.04
    chlorobenzene 1564.68
    dimethyl carbonate 524.94
    n-octane 87.33
    formamide 874.39
    cyclopentanone 3328.89
    2-pentanone 2389.08
    anisole 1036.63
    cyclopentyl methyl ether 2090.58
    gamma-butyrolactone 3199.51
    1-methoxy-2-propanol 1994.42
    pyridine 3127.21
    3-pentanone 1432.65
    furfural 2247.47
    n-dodecane 68.99
    diethylene glycol 1195.12
    diisopropyl ether 662.9
    tert-amyl alcohol 2259.42
    acetylacetone 2232.89
    n-hexadecane 80.18
    acetophenone 944.03
    methyl propionate 1556.05
    isopentyl acetate 1672.86
    trichloroethylene 5834.74
    n-nonanol 577.32
    cyclohexanol 2380.04
    benzyl alcohol 895.13
    2-ethylhexanol 979.16
    isooctanol 479.74
    dipropyl ether 1089.84
    1,2-dichlorobenzene 1236.51
    ethyl lactate 487.44
    propylene carbonate 1708.03
    n-methylformamide 1707.98
    2-pentanol 1756.96
    n-pentane 423.13
    1-propoxy-2-propanol 1447.43
    1-methoxy-2-propyl acetate 1325.87
    2-(2-methoxypropoxy) propanol 916.84
    mesitylene 410.55
    ε-caprolactone 2734.76
    p-cymene 347.18
    epichlorohydrin 3703.85
    1,1,1-trichloroethane 2965.85
    2-aminoethanol 1008.87
    morpholine-4-carbaldehyde 2401.88
    sulfolane 3427.43
    2,2,4-trimethylpentane 154.97
    2-methyltetrahydrofuran 3533.85
    n-hexyl acetate 1453.86
    isooctane 126.37
    2-(2-butoxyethoxy)ethanol 1310.38
    sec-butyl acetate 919.64
    tert-butyl acetate 1402.98
    decalin 285.73
    glycerin 708.67
    diglyme 2234.22
    acrylic acid 1319.85
    isopropyl myristate 486.55
    n-butyric acid 3027.68
    acetyl acetate 1471.23
    di(2-ethylhexyl) phthalate 424.31
    ethyl propionate 1137.91
    nitromethane 3744.42
    1,2-diethoxyethane 1867.42
    benzonitrile 1350.95
    trioctyl phosphate 315.33
    1-bromopropane 2441.65
    gamma-valerolactone 3402.9
    n-decanol 400.25
    triethyl phosphate 425.81
    4-methyl-2-pentanol 792.69
    propionitrile 1869.59
    vinylene carbonate 1491.78
    1,1,2-trichlorotrifluoroethane 2241.14
    DMS 890.33
    cumene 353.49
    2-octanol 453.59
    2-hexanone 1478.67
    octyl acetate 627.84
    limonene 660.86
    1,2-dimethoxyethane 2620.12
    ethyl orthosilicate 425.1
    tributyl phosphate 438.96
    diacetone alcohol 1354.83
    N,N-dimethylaniline 681.09
    acrylonitrile 1969.3
    aniline 1318.89
    1,3-propanediol 1541.64
    bromobenzene 1752.81
    dibromomethane 3727.85
    1,1,2,2-tetrachloroethane 4517.74
    2-methyl-cyclohexyl acetate 788.19
    tetrabutyl urea 558.75
    diisobutyl methanol 481.44
    2-phenylethanol 924.45
    styrene 856.4
    dioctyl adipate 718.11
    dimethyl sulfate 771.24
    ethyl butyrate 1157.35
    methyl lactate 661.65
    butyl lactate 700.41
    diethyl carbonate 712.68
    propanediol butyl ether 958.82
    triethyl orthoformate 673.88
    p-tert-butyltoluene 329.68
    methyl 4-tert-butylbenzoate 724.84
    morpholine 4571.86
    tert-butylamine 2003.61
    n-dodecanol 299.63
    dimethoxymethane 1872.76
    ethylene carbonate 1309.75
    cyrene 679.01
    2-ethoxyethyl acetate 1199.78
    2-ethylhexyl acetate 1211.25
    1,2,4-trichlorobenzene 1378.06
    4-methylpyridine 2912.8
    dibutyl ether 1062.13
    2,6-dimethyl-4-heptanol 481.44
    DEF 2465.88
    dimethyl isosorbide 1331.97
    tetrachloroethylene 2807.95
    eugenol 731.19
    triacetin 1043.26
    span 80 976.71
    1,4-butanediol 610.18
    1,1-dichloroethane 3568.52
    2-methyl-1-pentanol 1294.98
    methyl formate 1099.25
    2-methyl-1-butanol 1846.28
    n-decane 123.32
    butyronitrile 2514.61
    3,7-dimethyl-1-octanol 658.2
    1-chlorooctane 524.87
    1-chlorotetradecane 189.96
    n-nonane 127.75
    undecane 88.77
    tert-butylcyclohexane 229.93
    cyclooctane 195.09
    cyclopentanol 2071.45
    tetrahydropyran 4493.54
    tert-amyl methyl ether 1424.98
    2,5,8-trioxanonane 1468.54
    1-hexene 1565.01
    2-isopropoxyethanol 1016.45
    2,2,2-trifluoroethanol 586.37
    methyl butyrate 1746.86

    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