Isobutyl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    30434-54-9

    Molecular formula
    C9H16O2

    SMILES
    CC(C)COC(=O)C=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 80.59%
    Herbal 64.88%
    Green 64.16%
    Sweet 62.26%
    Apple 58.75%
    Chamomile 53.44%
    Floral 46.02%
    Spicy 39.46%
    Winey 38.01%
    Mint 37.88%

     

    Flavor
    Sweet 63.51%
    Green 57.8%
    Fruity 54.82%
    Herbal 36.54%
    Woody 36.5%
    Tropical 36.05%
    Berry 34.92%
    Spicy 28.92%
    Dry 28.12%
    Apple 26.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.6 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    185°C

    Flash point

    • 56.88 ˚C est.

  • Synonyms

    • Isobutyl 3-methyl-2-butenoate
    • 30434-54-9
    • 2-methylpropyl 3-methylbut-2-enoate
    • 3-Methyl-2-butenoic acid, 2-methylpropyl ester
    • 2-Butenoic acid, 3-methyl-, 2-methylpropyl ester
    • EINECS 250-197-4
    • AI3-33687
    • SCHEMBL12258071
    • DTXSID80184519
    • Isobutyl 3-methyl-2-butenoate #
    • NS00028925
    • 30434-54-9

  • Applications

    Isobutyl 3-methyl-2-butenoate is used primarily as a fragrance ingredient in perfumery and personal care products, contributing to scent profiles. It may also serve as an aroma intermediate in flavors and related formulations, and can be present in household cleaning products as a fragrance component. In industrial manufacturing, the ester can function as a reactive building block for specialty polymers and for UV-curable coatings and inks. It is commonly evaluated for use in fragrance and flavor synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1218.09
    methanol 1193.47
    isopropanol 1287.39
    water 7.4
    ethyl acetate 576.0
    n-propanol 1096.0
    acetone 1005.98
    n-butanol 1121.7
    acetonitrile 604.7
    DMF 1186.72
    toluene 356.66
    isobutanol 1013.58
    1,4-dioxane 1198.28
    methyl acetate 667.61
    THF 1667.19
    2-butanone 825.38
    n-pentanol 771.27
    sec-butanol 1275.7
    n-hexane 425.38
    ethylene glycol 323.98
    NMP 1165.88
    cyclohexane 433.79
    DMSO 633.93
    n-butyl acetate 738.25
    n-octanol 634.15
    chloroform 2552.12
    n-propyl acetate 416.33
    acetic acid 1746.69
    dichloromethane 1294.44
    cyclohexanone 1265.9
    propylene glycol 597.75
    isopropyl acetate 470.69
    DMAc 1073.87
    2-ethoxyethanol 591.3
    isopentanol 1042.35
    n-heptane 189.95
    ethyl formate 469.01
    1,2-dichloroethane 873.81
    n-hexanol 1263.16
    2-methoxyethanol 1047.41
    isobutyl acetate 371.59
    tetrachloromethane 442.47
    n-pentyl acetate 417.94
    transcutol 1443.05
    n-heptanol 552.38
    ethylbenzene 325.81
    MIBK 505.46
    2-propoxyethanol 1130.23
    tert-butanol 1677.91
    MTBE 1126.8
    2-butoxyethanol 653.26
    propionic acid 932.77
    o-xylene 297.67
    formic acid 472.27
    diethyl ether 651.55
    m-xylene 312.46
    p-xylene 464.56
    chlorobenzene 558.96
    dimethyl carbonate 231.82
    n-octane 95.87
    formamide 355.17
    cyclopentanone 1156.34
    2-pentanone 682.44
    anisole 497.14
    cyclopentyl methyl ether 793.62
    gamma-butyrolactone 1067.43
    1-methoxy-2-propanol 923.88
    pyridine 836.49
    3-pentanone 487.11
    furfural 995.8
    n-dodecane 81.36
    diethylene glycol 695.96
    diisopropyl ether 315.71
    tert-amyl alcohol 1473.26
    acetylacetone 637.11
    n-hexadecane 85.92
    acetophenone 469.67
    methyl propionate 451.17
    isopentyl acetate 754.42
    trichloroethylene 1785.8
    n-nonanol 530.86
    cyclohexanol 1091.82
    benzyl alcohol 474.81
    2-ethylhexanol 674.93
    isooctanol 447.6
    dipropyl ether 460.07
    1,2-dichlorobenzene 547.85
    ethyl lactate 308.03
    propylene carbonate 800.01
    n-methylformamide 544.3
    2-pentanol 915.32
    n-pentane 307.42
    1-propoxy-2-propanol 853.07
    1-methoxy-2-propyl acetate 539.61
    2-(2-methoxypropoxy) propanol 580.59
    mesitylene 243.14
    ε-caprolactone 1047.61
    p-cymene 247.29
    epichlorohydrin 1124.93
    1,1,1-trichloroethane 1274.78
    2-aminoethanol 642.46
    morpholine-4-carbaldehyde 1056.3
    sulfolane 1102.29
    2,2,4-trimethylpentane 181.9
    2-methyltetrahydrofuran 1352.48
    n-hexyl acetate 802.36
    isooctane 143.91
    2-(2-butoxyethoxy)ethanol 751.02
    sec-butyl acetate 369.56
    tert-butyl acetate 591.36
    decalin 212.71
    glycerin 610.71
    diglyme 1018.52
    acrylic acid 846.1
    isopropyl myristate 302.05
    n-butyric acid 1275.48
    acetyl acetate 459.28
    di(2-ethylhexyl) phthalate 294.05
    ethyl propionate 368.76
    nitromethane 1152.59
    1,2-diethoxyethane 510.1
    benzonitrile 559.78
    trioctyl phosphate 233.63
    1-bromopropane 745.77
    gamma-valerolactone 1342.98
    n-decanol 392.77
    triethyl phosphate 238.87
    4-methyl-2-pentanol 559.64
    propionitrile 607.56
    vinylene carbonate 682.53
    1,1,2-trichlorotrifluoroethane 1151.3
    DMS 433.53
    cumene 267.12
    2-octanol 440.34
    2-hexanone 580.26
    octyl acetate 397.38
    limonene 387.45
    1,2-dimethoxyethane 974.18
    ethyl orthosilicate 243.7
    tributyl phosphate 275.48
    diacetone alcohol 755.04
    N,N-dimethylaniline 405.71
    acrylonitrile 602.74
    aniline 495.44
    1,3-propanediol 845.93
    bromobenzene 522.86
    dibromomethane 1050.82
    1,1,2,2-tetrachloroethane 1907.01
    2-methyl-cyclohexyl acetate 446.62
    tetrabutyl urea 348.0
    diisobutyl methanol 379.93
    2-phenylethanol 579.72
    styrene 360.76
    dioctyl adipate 371.84
    dimethyl sulfate 333.19
    ethyl butyrate 409.27
    methyl lactate 378.48
    butyl lactate 431.73
    diethyl carbonate 312.31
    propanediol butyl ether 775.82
    triethyl orthoformate 339.03
    p-tert-butyltoluene 253.43
    methyl 4-tert-butylbenzoate 481.64
    morpholine 1409.41
    tert-butylamine 1197.68
    n-dodecanol 300.96
    dimethoxymethane 550.33
    ethylene carbonate 610.4
    cyrene 464.6
    2-ethoxyethyl acetate 405.5
    2-ethylhexyl acetate 565.25
    1,2,4-trichlorobenzene 662.08
    4-methylpyridine 893.9
    dibutyl ether 483.5
    2,6-dimethyl-4-heptanol 379.93
    DEF 695.68
    dimethyl isosorbide 719.04
    tetrachloroethylene 1155.38
    eugenol 503.21
    triacetin 510.15
    span 80 658.83
    1,4-butanediol 370.31
    1,1-dichloroethane 1219.54
    2-methyl-1-pentanol 764.64
    methyl formate 452.38
    2-methyl-1-butanol 969.5
    n-decane 128.36
    butyronitrile 770.66
    3,7-dimethyl-1-octanol 608.2
    1-chlorooctane 383.26
    1-chlorotetradecane 169.81
    n-nonane 134.41
    undecane 97.87
    tert-butylcyclohexane 224.32
    cyclooctane 146.64
    cyclopentanol 1063.08
    tetrahydropyran 1352.96
    tert-amyl methyl ether 817.56
    2,5,8-trioxanonane 686.06
    1-hexene 783.72
    2-isopropoxyethanol 497.19
    2,2,2-trifluoroethanol 530.57
    methyl butyrate 540.34

    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