Propanoic acid, 2-methyl-, 1-ethenylhexyl ester

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  • Identifiers

    CAS number
    93940-61-5

    Molecular formula
    C12H22O2

    SMILES
    CCCCCC(C=C)OC(=O)C(C)C

  • Odor profile

    Fragrance
    Fruity 82.5%
    Green 56.66%
    Herbal 44.45%
    Tropical 43.47%
    Mushroom 42.38%
    Oily 42.0%
    Earthy 39.97%
    Sweet 39.89%
    Waxy 39.01%
    Pineapple 35.28%

     

    Flavor
    Fruity 82.4%
    Green 52.68%
    Tropical 42.1%
    Berry 34.87%
    Oily 32.14%
    Apple 30.7%
    Herbal 30.14%
    Floral 29.48%
    Sweet 28.54%
    Pear 27.05%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.86 (neutral)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 85.25 ˚C est.

  • Synonyms

    • 1-Vinylhexyl isobutyrate
    • 93940-61-5
    • Propanoic acid, 2-methyl-, 1-ethenylhexyl ester
    • EINECS 300-458-4
    • oct-1-en-3-yl 2-methylpropanoate
    • 1-octen-3-ol isobutyrate
    • SCHEMBL4350901
    • DTXSID00869154
    • DLKDRQIDXHAWNK-UHFFFAOYSA-N
    • NS00063807

  • Applications

    Chemical name: Propanoic acid, 2-methyl-, 1-ethenylhexyl ester; CAS number: 93940-61-5. This alkenyl ester of isobutyric acid and a vinyl-containing hexyl alcohol is primarily used as a specialized monomer for vinyl polymers and copolymers. Real-world applications include: in polymers/plastics, it participates in free-radical copolymerization to form vinyl resins for coatings, films, and reinforcing materials; in coatings and inks, it serves as a monomer component in UV-curable coatings and industrial inks; in adhesives, it is a resinous component in adhesive formulations; as reactive diluent, it is used to adjust viscosity and cure performance in coating and resin systems; in specialty resins for electronics encapsulation and other specialty polymer applications. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4865.32
    methanol 4125.07
    isopropanol 4868.55
    water 0.42
    ethyl acetate 5980.3
    n-propanol 4375.57
    acetone 6256.4
    n-butanol 4632.05
    acetonitrile 4057.78
    DMF 5049.34
    toluene 2839.73
    isobutanol 4313.59
    1,4-dioxane 5006.04
    methyl acetate 4049.57
    THF 6455.83
    2-butanone 6007.28
    n-pentanol 3816.0
    sec-butanol 5890.31
    n-hexane 2121.97
    ethylene glycol 255.8
    NMP 4087.26
    cyclohexane 2102.81
    DMSO 3377.88
    n-butyl acetate 7533.3
    n-octanol 2292.24
    chloroform 9791.6
    n-propyl acetate 4484.46
    acetic acid 2767.14
    dichloromethane 8659.54
    cyclohexanone 7897.06
    propylene glycol 630.38
    isopropyl acetate 4349.08
    DMAc 4324.23
    2-ethoxyethanol 2703.84
    isopentanol 4854.68
    n-heptane 895.67
    ethyl formate 3107.57
    1,2-dichloroethane 5717.21
    n-hexanol 4714.1
    2-methoxyethanol 3289.33
    isobutyl acetate 2845.77
    tetrachloromethane 1844.8
    n-pentyl acetate 3787.81
    transcutol 7686.69
    n-heptanol 2136.83
    ethylbenzene 2123.96
    MIBK 3204.91
    2-propoxyethanol 3984.98
    tert-butanol 5856.01
    MTBE 7565.72
    2-butoxyethanol 2472.45
    propionic acid 2533.43
    o-xylene 1973.93
    formic acid 488.81
    diethyl ether 5914.96
    m-xylene 1987.37
    p-xylene 2949.91
    chlorobenzene 3724.98
    dimethyl carbonate 916.27
    n-octane 432.52
    formamide 755.25
    cyclopentanone 5796.5
    2-pentanone 5480.93
    anisole 2814.81
    cyclopentyl methyl ether 4053.11
    gamma-butyrolactone 5126.0
    1-methoxy-2-propanol 2840.27
    pyridine 5574.92
    3-pentanone 3437.48
    furfural 4024.87
    n-dodecane 266.98
    diethylene glycol 1494.94
    diisopropyl ether 2264.35
    tert-amyl alcohol 6634.84
    acetylacetone 3947.92
    n-hexadecane 312.55
    acetophenone 2647.63
    methyl propionate 3190.4
    isopentyl acetate 6518.75
    trichloroethylene 10038.93
    n-nonanol 1826.04
    cyclohexanol 4754.88
    benzyl alcohol 2123.9
    2-ethylhexanol 3405.41
    isooctanol 1834.38
    dipropyl ether 3154.67
    1,2-dichlorobenzene 3007.98
    ethyl lactate 1047.3
    propylene carbonate 3578.28
    n-methylformamide 2127.09
    2-pentanol 4481.52
    n-pentane 1284.4
    1-propoxy-2-propanol 3755.52
    1-methoxy-2-propyl acetate 3468.28
    2-(2-methoxypropoxy) propanol 1817.17
    mesitylene 1300.18
    ε-caprolactone 6315.79
    p-cymene 1335.55
    epichlorohydrin 6162.9
    1,1,1-trichloroethane 6652.73
    2-aminoethanol 928.98
    morpholine-4-carbaldehyde 3618.59
    sulfolane 4368.71
    2,2,4-trimethylpentane 709.85
    2-methyltetrahydrofuran 7290.97
    n-hexyl acetate 4508.01
    isooctane 545.45
    2-(2-butoxyethoxy)ethanol 2559.54
    sec-butyl acetate 3336.11
    tert-butyl acetate 3676.24
    decalin 933.45
    glycerin 603.33
    diglyme 4442.99
    acrylic acid 1606.96
    isopropyl myristate 1432.17
    n-butyric acid 5290.84
    acetyl acetate 2588.47
    di(2-ethylhexyl) phthalate 1037.91
    ethyl propionate 3275.89
    nitromethane 3978.66
    1,2-diethoxyethane 4499.29
    benzonitrile 3566.66
    trioctyl phosphate 820.43
    1-bromopropane 5335.51
    gamma-valerolactone 5964.64
    n-decanol 1214.09
    triethyl phosphate 1097.44
    4-methyl-2-pentanol 2333.19
    propionitrile 4005.55
    vinylene carbonate 3024.54
    1,1,2-trichlorotrifluoroethane 3030.86
    DMS 1959.03
    cumene 1351.37
    2-octanol 1974.95
    2-hexanone 4668.12
    octyl acetate 1829.95
    limonene 2235.11
    1,2-dimethoxyethane 5513.43
    ethyl orthosilicate 1178.78
    tributyl phosphate 1158.39
    diacetone alcohol 2846.04
    N,N-dimethylaniline 1929.48
    acrylonitrile 3460.56
    aniline 2527.12
    1,3-propanediol 1822.74
    bromobenzene 4403.44
    dibromomethane 6701.81
    1,1,2,2-tetrachloroethane 8165.93
    2-methyl-cyclohexyl acetate 2457.75
    tetrabutyl urea 1296.17
    diisobutyl methanol 1603.16
    2-phenylethanol 2425.49
    styrene 2603.15
    dioctyl adipate 1647.56
    dimethyl sulfate 1147.9
    ethyl butyrate 3727.16
    methyl lactate 933.17
    butyl lactate 2004.99
    diethyl carbonate 2078.4
    propanediol butyl ether 2000.69
    triethyl orthoformate 2048.81
    p-tert-butyltoluene 1199.67
    methyl 4-tert-butylbenzoate 1808.19
    morpholine 6235.78
    tert-butylamine 4539.2
    n-dodecanol 875.35
    dimethoxymethane 2754.39
    ethylene carbonate 2826.75
    cyrene 1323.11
    2-ethoxyethyl acetate 3170.33
    2-ethylhexyl acetate 5039.56
    1,2,4-trichlorobenzene 3176.18
    4-methylpyridine 6987.97
    dibutyl ether 3484.07
    2,6-dimethyl-4-heptanol 1603.16
    DEF 5222.61
    dimethyl isosorbide 2684.99
    tetrachloroethylene 5085.08
    eugenol 1693.22
    triacetin 2163.85
    span 80 1850.2
    1,4-butanediol 967.98
    1,1-dichloroethane 7585.47
    2-methyl-1-pentanol 4185.08
    methyl formate 1527.07
    2-methyl-1-butanol 4790.75
    n-decane 517.04
    butyronitrile 5822.82
    3,7-dimethyl-1-octanol 2369.86
    1-chlorooctane 1912.78
    1-chlorotetradecane 624.54
    n-nonane 587.32
    undecane 352.17
    tert-butylcyclohexane 888.01
    cyclooctane 633.22
    cyclopentanol 3746.8
    tetrahydropyran 8208.28
    tert-amyl methyl ether 5128.72
    2,5,8-trioxanonane 2534.8
    1-hexene 5025.14
    2-isopropoxyethanol 2379.87
    2,2,2-trifluoroethanol 631.82
    methyl butyrate 5397.97

    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