3-Methyl-3-butenyl hexanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    53655-22-4

    Molecular formula
    C11H20O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.62%
    Green 78.28%
    Apple 55.11%
    Herbal 48.32%
    Pineapple 47.73%
    Tropical 46.48%
    Winey 45.98%
    Waxy 42.75%
    Sweet 41.79%
    Floral 41.53%

     

    Flavor
    Fruity 85.7%
    Pineapple 58.31%
    Green 46.26%
    Tropical 45.34%
    Sweet 44.96%
    Apple 44.19%
    Berry 39.37%
    Fruit 37.94%
    Pear 33.74%
    Banana 31.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.7 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    226°C

    Flash point

    • 86.82 ˚C est.

  • Synonyms

    • 3-Methyl-3-butenyl hexanoate
    • 3-methylbut-3-enyl hexanoate
    • 53655-22-4
    • 3-METHYLBUT-3-EN-1-YL HEXANOATE
    • SCHEMBL3503951
    • DTXSID60423913
    • PFKCNOUVNPEGIF-UHFFFAOYSA-N
    • 3-methyl-3-buten-1-yl hexanoate
    • NS00124323
    • 53655-22-4

  • Applications

    3-Methyl-3-butenyl hexanoate is used primarily as a fragrance ingredient and odorant in perfumery. In cosmetics and personal care, it contributes fruity and green notes and can be formulated in fragrance systems. In household and cleaning products, it may appear as a fragrance component for cleaners and other household products. In industrial manufacturing, it may be incorporated into coatings and inks to impart odor characteristics, subject to formulation limits. Additionally, as an ester, it can serve as an intermediate in fragrance synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7922.01
    methanol 9771.64
    isopropanol 5419.34
    water 1.36
    ethyl acetate 3998.57
    n-propanol 4420.7
    acetone 5963.68
    n-butanol 4106.9
    acetonitrile 3493.65
    DMF 4121.29
    toluene 737.79
    isobutanol 3115.32
    1,4-dioxane 4895.67
    methyl acetate 2357.0
    THF 6133.69
    2-butanone 3169.83
    n-pentanol 2420.62
    sec-butanol 3531.88
    n-hexane 363.89
    ethylene glycol 651.83
    NMP 2608.54
    cyclohexane 576.2
    DMSO 4093.62
    n-butyl acetate 2588.32
    n-octanol 806.7
    chloroform 5002.54
    n-propyl acetate 1803.4
    acetic acid 4991.99
    dichloromethane 4446.3
    cyclohexanone 4445.23
    propylene glycol 1205.1
    isopropyl acetate 2258.31
    DMAc 2436.24
    2-ethoxyethanol 2323.24
    isopentanol 3205.66
    n-heptane 156.93
    ethyl formate 1922.72
    1,2-dichloroethane 2969.68
    n-hexanol 2335.19
    2-methoxyethanol 4625.06
    isobutyl acetate 1061.79
    tetrachloromethane 504.31
    n-pentyl acetate 1118.62
    transcutol 8026.78
    n-heptanol 737.74
    ethylbenzene 480.02
    MIBK 1511.32
    2-propoxyethanol 2874.58
    tert-butanol 4864.58
    MTBE 2916.37
    2-butoxyethanol 1279.78
    propionic acid 2460.53
    o-xylene 479.23
    formic acid 1143.91
    diethyl ether 3117.11
    m-xylene 553.25
    p-xylene 676.49
    chlorobenzene 1291.92
    dimethyl carbonate 496.9
    n-octane 58.92
    formamide 1527.01
    cyclopentanone 3577.55
    2-pentanone 2929.97
    anisole 1104.83
    cyclopentyl methyl ether 2459.43
    gamma-butyrolactone 3549.2
    1-methoxy-2-propanol 3272.29
    pyridine 3073.97
    3-pentanone 1494.96
    furfural 2561.4
    n-dodecane 49.78
    diethylene glycol 1761.9
    diisopropyl ether 785.66
    tert-amyl alcohol 3379.57
    acetylacetone 2697.53
    n-hexadecane 57.68
    acetophenone 965.25
    methyl propionate 1788.83
    isopentyl acetate 2105.27
    trichloroethylene 5215.34
    n-nonanol 676.46
    cyclohexanol 3178.2
    benzyl alcohol 1010.93
    2-ethylhexanol 1184.57
    isooctanol 584.85
    dipropyl ether 1249.6
    1,2-dichlorobenzene 1060.89
    ethyl lactate 593.98
    propylene carbonate 2007.48
    n-methylformamide 2035.01
    2-pentanol 2556.28
    n-pentane 260.08
    1-propoxy-2-propanol 2023.17
    1-methoxy-2-propyl acetate 1757.61
    2-(2-methoxypropoxy) propanol 1197.32
    mesitylene 342.85
    ε-caprolactone 3336.54
    p-cymene 319.11
    epichlorohydrin 4228.4
    1,1,1-trichloroethane 2676.87
    2-aminoethanol 1739.2
    morpholine-4-carbaldehyde 2938.86
    sulfolane 3049.96
    2,2,4-trimethylpentane 127.0
    2-methyltetrahydrofuran 4741.59
    n-hexyl acetate 1692.28
    isooctane 104.58
    2-(2-butoxyethoxy)ethanol 1912.62
    sec-butyl acetate 1174.78
    tert-butyl acetate 1952.98
    decalin 202.98
    glycerin 1213.85
    diglyme 3057.65
    acrylic acid 1632.82
    isopropyl myristate 523.76
    n-butyric acid 4808.14
    acetyl acetate 1855.74
    di(2-ethylhexyl) phthalate 457.46
    ethyl propionate 1370.88
    nitromethane 5060.72
    1,2-diethoxyethane 2401.44
    benzonitrile 1378.03
    trioctyl phosphate 337.48
    1-bromopropane 1824.09
    gamma-valerolactone 4416.69
    n-decanol 471.38
    triethyl phosphate 428.46
    4-methyl-2-pentanol 1122.01
    propionitrile 2127.41
    vinylene carbonate 1684.36
    1,1,2-trichlorotrifluoroethane 2508.09
    DMS 901.77
    cumene 332.79
    2-octanol 547.97
    2-hexanone 1801.77
    octyl acetate 678.73
    limonene 639.85
    1,2-dimethoxyethane 3849.94
    ethyl orthosilicate 450.38
    tributyl phosphate 503.74
    diacetone alcohol 1990.17
    N,N-dimethylaniline 626.33
    acrylonitrile 2038.78
    aniline 1280.01
    1,3-propanediol 2889.55
    bromobenzene 1272.61
    dibromomethane 2949.36
    1,1,2,2-tetrachloroethane 4208.58
    2-methyl-cyclohexyl acetate 960.31
    tetrabutyl urea 580.46
    diisobutyl methanol 573.18
    2-phenylethanol 1065.91
    styrene 655.06
    dioctyl adipate 763.8
    dimethyl sulfate 647.5
    ethyl butyrate 1414.28
    methyl lactate 787.6
    butyl lactate 890.13
    diethyl carbonate 789.62
    propanediol butyl ether 1307.56
    triethyl orthoformate 817.7
    p-tert-butyltoluene 304.12
    methyl 4-tert-butylbenzoate 776.65
    morpholine 6621.21
    tert-butylamine 2626.0
    n-dodecanol 342.0
    dimethoxymethane 2168.36
    ethylene carbonate 1636.49
    cyrene 804.89
    2-ethoxyethyl acetate 1408.67
    2-ethylhexyl acetate 1453.55
    1,2,4-trichlorobenzene 1242.93
    4-methylpyridine 2833.28
    dibutyl ether 1224.93
    2,6-dimethyl-4-heptanol 573.18
    DEF 2715.44
    dimethyl isosorbide 1645.49
    tetrachloroethylene 2638.01
    eugenol 820.2
    triacetin 1160.54
    span 80 1203.69
    1,4-butanediol 928.01
    1,1-dichloroethane 3262.95
    2-methyl-1-pentanol 1878.3
    methyl formate 1323.92
    2-methyl-1-butanol 2635.36
    n-decane 89.32
    butyronitrile 3090.02
    3,7-dimethyl-1-octanol 837.34
    1-chlorooctane 454.82
    1-chlorotetradecane 163.15
    n-nonane 87.63
    undecane 64.06
    tert-butylcyclohexane 188.1
    cyclooctane 119.03
    cyclopentanol 2613.78
    tetrahydropyran 5644.32
    tert-amyl methyl ether 1665.63
    2,5,8-trioxanonane 1885.56
    1-hexene 1373.02
    2-isopropoxyethanol 1554.86
    2,2,2-trifluoroethanol 826.67
    methyl butyrate 2168.96

    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