Allyl 2-methylbutyrate

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  • Identifiers

    CAS number
    93963-13-4

    Molecular formula
    C8H14O2

    SMILES
    CCC(C)C(=O)OCC=C

  • Odor profile

    Fragrance
    Fruity 97.74%
    Green 72.55%
    Pineapple 71.81%
    Tropical 68.92%
    Apple 68.76%
    Sweet 65.57%
    Banana 51.46%
    Ethereal 50.86%
    Ripe 44.02%
    Berry 43.25%

     

    Flavor
    Fruity 82.6%
    Sweet 51.98%
    Berry 43.84%
    Green 43.12%
    Tropical 39.2%
    Apple 37.49%
    Pineapple 35.89%
    Fatty 34.42%
    Butter 29.94%
    Cheese 28.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.19 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    159°C

    Flash point

    • 46.73 ˚C est.

  • Synonyms

    • Allyl 2-methylbutyrate
    • 93963-13-4
    • EINECS 300-753-8
    • SCHEMBL9283778
    • DTXSID60916875
    • ZSPLJXGRHFJQKO-UHFFFAOYSA-N
    • PROP-2-EN-1-YL 2-METHYLBUTANOATE
    • NS00063720

  • Applications

    Allyl 2-methylbutyrate (CAS 93963-13-4) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, contributing a branched, fruity note to fragrance formulations and occasionally featured in household-product scents. It is commonly evaluated as an aroma compound and building block in industrial manufacturing for the synthesis of related esters and aroma materials. The allyl functional group enables use as a reactive monomer or crosslinkable modifier in UV-curable coatings, inks, and adhesives, supporting formulation options for specialty coatings. In polymer and plastics contexts, it is often treated as an intermediate for further chemical transformations. In summary, typical roles include an aroma-chemistry intermediate and a fragrance/odorant ingredient, with potential use as a reactive monomer in coating and adhesive formulations; regulatory acceptance depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1374.4
    methanol 1550.48
    isopropanol 1174.35
    water 2.67
    ethyl acetate 905.58
    n-propanol 1126.88
    acetone 1114.69
    n-butanol 1119.73
    acetonitrile 1269.31
    DMF 1022.87
    toluene 528.63
    isobutanol 988.78
    1,4-dioxane 1399.71
    methyl acetate 962.46
    THF 1450.44
    2-butanone 1192.46
    n-pentanol 1073.7
    sec-butanol 1391.17
    n-hexane 304.18
    ethylene glycol 148.56
    NMP 1100.38
    cyclohexane 361.71
    DMSO 871.67
    n-butyl acetate 1297.49
    n-octanol 679.82
    chloroform 3346.85
    n-propyl acetate 908.96
    acetic acid 1310.8
    dichloromethane 2732.13
    cyclohexanone 1523.43
    propylene glycol 257.38
    isopropyl acetate 551.6
    DMAc 1053.91
    2-ethoxyethanol 908.15
    isopentanol 1085.49
    n-heptane 155.24
    ethyl formate 819.92
    1,2-dichloroethane 1367.19
    n-hexanol 1083.76
    2-methoxyethanol 980.12
    isobutyl acetate 553.34
    tetrachloromethane 550.98
    n-pentyl acetate 745.6
    transcutol 2197.71
    n-heptanol 560.44
    ethylbenzene 477.32
    MIBK 533.1
    2-propoxyethanol 1022.42
    tert-butanol 1436.22
    MTBE 1170.84
    2-butoxyethanol 679.65
    propionic acid 914.38
    o-xylene 426.58
    formic acid 315.15
    diethyl ether 893.83
    m-xylene 384.88
    p-xylene 713.49
    chlorobenzene 976.35
    dimethyl carbonate 206.31
    n-octane 88.79
    formamide 419.58
    cyclopentanone 1365.26
    2-pentanone 854.77
    anisole 782.52
    cyclopentyl methyl ether 761.77
    gamma-butyrolactone 1506.11
    1-methoxy-2-propanol 692.27
    pyridine 1557.67
    3-pentanone 606.38
    furfural 1405.5
    n-dodecane 77.46
    diethylene glycol 530.07
    diisopropyl ether 319.29
    tert-amyl alcohol 1542.17
    acetylacetone 674.97
    n-hexadecane 85.27
    acetophenone 751.29
    methyl propionate 568.24
    isopentyl acetate 1115.22
    trichloroethylene 2862.15
    n-nonanol 529.97
    cyclohexanol 1043.55
    benzyl alcohol 696.92
    2-ethylhexanol 741.79
    isooctanol 476.97
    dipropyl ether 535.31
    1,2-dichlorobenzene 863.95
    ethyl lactate 320.09
    propylene carbonate 933.64
    n-methylformamide 678.1
    2-pentanol 887.73
    n-pentane 214.35
    1-propoxy-2-propanol 808.24
    1-methoxy-2-propyl acetate 597.77
    2-(2-methoxypropoxy) propanol 611.62
    mesitylene 276.67
    ε-caprolactone 1348.18
    p-cymene 328.71
    epichlorohydrin 1594.62
    1,1,1-trichloroethane 1623.32
    2-aminoethanol 395.42
    morpholine-4-carbaldehyde 1073.23
    sulfolane 1318.47
    2,2,4-trimethylpentane 157.09
    2-methyltetrahydrofuran 1459.22
    n-hexyl acetate 1067.23
    isooctane 106.66
    2-(2-butoxyethoxy)ethanol 785.91
    sec-butyl acetate 573.82
    tert-butyl acetate 596.38
    decalin 193.69
    glycerin 277.89
    diglyme 1311.31
    acrylic acid 744.65
    isopropyl myristate 356.13
    n-butyric acid 1294.09
    acetyl acetate 529.92
    di(2-ethylhexyl) phthalate 327.27
    ethyl propionate 637.49
    nitromethane 1619.62
    1,2-diethoxyethane 952.65
    benzonitrile 1176.02
    trioctyl phosphate 246.93
    1-bromopropane 1091.36
    gamma-valerolactone 1494.0
    n-decanol 372.02
    triethyl phosphate 307.43
    4-methyl-2-pentanol 501.34
    propionitrile 1122.45
    vinylene carbonate 952.13
    1,1,2-trichlorotrifluoroethane 983.27
    DMS 503.36
    cumene 361.51
    2-octanol 500.85
    2-hexanone 973.71
    octyl acetate 464.74
    limonene 458.73
    1,2-dimethoxyethane 1487.07
    ethyl orthosilicate 309.54
    tributyl phosphate 321.81
    diacetone alcohol 593.4
    N,N-dimethylaniline 513.92
    acrylonitrile 1178.42
    aniline 633.99
    1,3-propanediol 653.51
    bromobenzene 1066.98
    dibromomethane 1952.6
    1,1,2,2-tetrachloroethane 2150.95
    2-methyl-cyclohexyl acetate 581.14
    tetrabutyl urea 383.09
    diisobutyl methanol 373.07
    2-phenylethanol 691.25
    styrene 621.72
    dioctyl adipate 477.23
    dimethyl sulfate 303.36
    ethyl butyrate 771.21
    methyl lactate 261.89
    butyl lactate 500.43
    diethyl carbonate 538.36
    propanediol butyl ether 632.97
    triethyl orthoformate 455.19
    p-tert-butyltoluene 295.54
    methyl 4-tert-butylbenzoate 541.17
    morpholine 1490.29
    tert-butylamine 1081.79
    n-dodecanol 278.98
    dimethoxymethane 515.55
    ethylene carbonate 759.38
    cyrene 479.98
    2-ethoxyethyl acetate 705.21
    2-ethylhexyl acetate 846.81
    1,2,4-trichlorobenzene 932.46
    4-methylpyridine 1585.98
    dibutyl ether 721.75
    2,6-dimethyl-4-heptanol 373.07
    DEF 897.88
    dimethyl isosorbide 828.4
    tetrachloroethylene 1438.75
    eugenol 580.29
    triacetin 635.13
    span 80 581.88
    1,4-butanediol 383.19
    1,1-dichloroethane 1699.77
    2-methyl-1-pentanol 1135.47
    methyl formate 523.53
    2-methyl-1-butanol 1104.86
    n-decane 129.62
    butyronitrile 1387.49
    3,7-dimethyl-1-octanol 620.05
    1-chlorooctane 444.54
    1-chlorotetradecane 171.82
    n-nonane 134.09
    undecane 96.22
    tert-butylcyclohexane 192.78
    cyclooctane 104.2
    cyclopentanol 938.43
    tetrahydropyran 1556.44
    tert-amyl methyl ether 852.57
    2,5,8-trioxanonane 861.24
    1-hexene 880.22
    2-isopropoxyethanol 679.01
    2,2,2-trifluoroethanol 312.69
    methyl butyrate 1025.38

    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