Allyl 2-ethylhexanoate

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  • Identifiers

    CAS number
    58105-49-0

    Molecular formula
    C11H20O2

    SMILES
    CCCCC(CC)C(=O)OCC=C

  • Odor profile

    Fragrance
    Fruity 93.59%
    Herbal 55.07%
    Fatty 48.69%
    Sweet 47.78%
    Pineapple 46.66%
    Apple 45.66%
    Oily 41.72%
    Waxy 38.06%
    Winey 37.35%
    Tropical 36.66%

     

    Flavor
    Fruity 79.85%
    Green 49.89%
    Waxy 37.65%
    Apple 37.17%
    Berry 37.09%
    Tropical 36.95%
    Sweet 35.92%
    Pineapple 32.41%
    Oily 31.49%
    Fatty 30.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.99 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    210°C

    Flash point

    • 83.22 ˚C est.

  • Synonyms

    • Allyl 2-ethylhexanoate
    • 58105-49-0
    • prop-2-enyl 2-ethylhexanoate
    • EINECS 261-129-8
    • AI3-23180
    • SCHEMBL1024024
    • DTXSID20973686
    • ZEDLAAYLXASWJO-UHFFFAOYSA-N
    • PROP-2-EN-1-YL 2-ETHYLHEXANOATE
    • DB-264294
    • Hexanoic acid, 2-ethyl-, 2-propenyl ester
    • Hexanoic acid, 2-ethyl-, 21-propenyl ester
    • NS00052978

  • Applications

    Allyl 2-ethylhexanoate (CAS 58105-49-0) may act as a plasticizer for polymers and plastics, improving flexibility and processability; as a reactive diluent or monomer in UV-curable coatings, inks, and adhesives; as an intermediate in organic synthesis for specialty chemicals; and as a fragrance ingredient or odorant in perfumery formulations, leveraging its allyl ester functionality and fatty-acid-derived tail.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4308.51
    methanol 4134.78
    isopropanol 4003.01
    water 0.37
    ethyl acetate 4259.25
    n-propanol 3853.47
    acetone 5298.27
    n-butanol 3740.51
    acetonitrile 3716.04
    DMF 4110.88
    toluene 1872.08
    isobutanol 3367.08
    1,4-dioxane 4023.49
    methyl acetate 3154.01
    THF 5366.61
    2-butanone 4624.54
    n-pentanol 2773.89
    sec-butanol 4235.94
    n-hexane 876.02
    ethylene glycol 244.36
    NMP 3441.53
    cyclohexane 1492.23
    DMSO 3200.27
    n-butyl acetate 4519.93
    n-octanol 1340.48
    chloroform 8165.89
    n-propyl acetate 2960.67
    acetic acid 2732.82
    dichloromethane 7651.89
    cyclohexanone 6570.21
    propylene glycol 538.11
    isopropyl acetate 2617.36
    DMAc 2803.51
    2-ethoxyethanol 1916.46
    isopentanol 3310.37
    n-heptane 431.04
    ethyl formate 2502.26
    1,2-dichloroethane 5162.3
    n-hexanol 3085.39
    2-methoxyethanol 2566.88
    isobutyl acetate 1652.2
    tetrachloromethane 1270.05
    n-pentyl acetate 2265.59
    transcutol 5221.79
    n-heptanol 1155.11
    ethylbenzene 1196.71
    MIBK 2003.29
    2-propoxyethanol 2787.4
    tert-butanol 3918.36
    MTBE 4057.51
    2-butoxyethanol 1482.04
    propionic acid 2300.69
    o-xylene 1112.87
    formic acid 456.49
    diethyl ether 4085.8
    m-xylene 1140.53
    p-xylene 1573.61
    chlorobenzene 3169.72
    dimethyl carbonate 659.99
    n-octane 198.06
    formamide 743.95
    cyclopentanone 5015.23
    2-pentanone 3824.4
    anisole 1825.78
    cyclopentyl methyl ether 2893.33
    gamma-butyrolactone 4738.82
    1-methoxy-2-propanol 2025.32
    pyridine 5252.06
    3-pentanone 2378.9
    furfural 3452.98
    n-dodecane 138.15
    diethylene glycol 1139.52
    diisopropyl ether 1185.4
    tert-amyl alcohol 3801.1
    acetylacetone 2779.44
    n-hexadecane 163.41
    acetophenone 1710.66
    methyl propionate 2280.85
    isopentyl acetate 3618.36
    trichloroethylene 8908.33
    n-nonanol 1060.25
    cyclohexanol 3675.39
    benzyl alcohol 1494.9
    2-ethylhexanol 1847.94
    isooctanol 971.77
    dipropyl ether 1855.27
    1,2-dichlorobenzene 2341.96
    ethyl lactate 706.59
    propylene carbonate 2845.68
    n-methylformamide 2126.52
    2-pentanol 3010.91
    n-pentane 675.05
    1-propoxy-2-propanol 2308.71
    1-methoxy-2-propyl acetate 2123.03
    2-(2-methoxypropoxy) propanol 1131.11
    mesitylene 762.9
    ε-caprolactone 4732.65
    p-cymene 741.28
    epichlorohydrin 5579.21
    1,1,1-trichloroethane 5244.36
    2-aminoethanol 842.44
    morpholine-4-carbaldehyde 2655.65
    sulfolane 3977.73
    2,2,4-trimethylpentane 303.86
    2-methyltetrahydrofuran 5301.04
    n-hexyl acetate 2831.29
    isooctane 260.8
    2-(2-butoxyethoxy)ethanol 1630.32
    sec-butyl acetate 1867.82
    tert-butyl acetate 2165.24
    decalin 485.38
    glycerin 504.5
    diglyme 2894.41
    acrylic acid 1536.06
    isopropyl myristate 881.09
    n-butyric acid 4283.87
    acetyl acetate 1880.08
    di(2-ethylhexyl) phthalate 641.75
    ethyl propionate 2055.32
    nitromethane 3880.02
    1,2-diethoxyethane 2787.54
    benzonitrile 2819.04
    trioctyl phosphate 519.27
    1-bromopropane 4237.95
    gamma-valerolactone 4568.06
    n-decanol 716.74
    triethyl phosphate 669.5
    4-methyl-2-pentanol 1339.77
    propionitrile 3665.05
    vinylene carbonate 2499.01
    1,1,2-trichlorotrifluoroethane 2535.67
    DMS 1310.47
    cumene 719.94
    2-octanol 1011.6
    2-hexanone 2786.65
    octyl acetate 1116.03
    limonene 1224.37
    1,2-dimethoxyethane 3760.98
    ethyl orthosilicate 673.78
    tributyl phosphate 701.12
    diacetone alcohol 1747.94
    N,N-dimethylaniline 1080.42
    acrylonitrile 3323.98
    aniline 1939.84
    1,3-propanediol 1545.69
    bromobenzene 3582.43
    dibromomethane 5691.34
    1,1,2,2-tetrachloroethane 6746.34
    2-methyl-cyclohexyl acetate 1403.67
    tetrabutyl urea 847.13
    diisobutyl methanol 887.55
    2-phenylethanol 1557.5
    styrene 1630.45
    dioctyl adipate 1063.95
    dimethyl sulfate 852.11
    ethyl butyrate 2253.81
    methyl lactate 712.57
    butyl lactate 1244.07
    diethyl carbonate 1288.12
    propanediol butyl ether 1282.54
    triethyl orthoformate 1218.34
    p-tert-butyltoluene 673.05
    methyl 4-tert-butylbenzoate 1105.71
    morpholine 5298.79
    tert-butylamine 2814.63
    n-dodecanol 523.46
    dimethoxymethane 2037.1
    ethylene carbonate 2304.15
    cyrene 883.44
    2-ethoxyethyl acetate 1995.72
    2-ethylhexyl acetate 2687.41
    1,2,4-trichlorobenzene 2455.15
    4-methylpyridine 5349.21
    dibutyl ether 1936.05
    2,6-dimethyl-4-heptanol 887.55
    DEF 3426.01
    dimethyl isosorbide 1772.68
    tetrachloroethylene 4220.86
    eugenol 1072.71
    triacetin 1403.17
    span 80 1182.03
    1,4-butanediol 716.19
    1,1-dichloroethane 6313.35
    2-methyl-1-pentanol 2555.0
    methyl formate 1476.47
    2-methyl-1-butanol 3284.77
    n-decane 263.65
    butyronitrile 4899.34
    3,7-dimethyl-1-octanol 1274.37
    1-chlorooctane 1045.83
    1-chlorotetradecane 355.53
    n-nonane 283.45
    undecane 183.95
    tert-butylcyclohexane 418.6
    cyclooctane 355.87
    cyclopentanol 3188.33
    tetrahydropyran 6596.4
    tert-amyl methyl ether 2531.92
    2,5,8-trioxanonane 1682.86
    1-hexene 2664.4
    2-isopropoxyethanol 1463.83
    2,2,2-trifluoroethanol 558.63
    methyl butyrate 3430.86

    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