Isobutyl crotonate

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  • Identifiers

    CAS number
    589-66-2

    Molecular formula
    C8H14O2

    SMILES
    C/C=C\C(=O)OCC(C)C

  • Odor profile

    Fragrance
    Fruity 95.3%
    Apple 70.71%
    Sweet 67.71%
    Green 65.21%
    Pineapple 57.2%
    Rummy 48.49%
    Ethereal 47.98%
    Tropical 47.33%
    Banana 47.11%
    Chamomile 46.37%

     

    Flavor
    Sweet 36.08%
    Fruity 34.41%
    Pungent 26.15%
    Tropical 24.62%
    Green 23.09%
    Caramel 22.02%
    Spicy 21.92%
    Cheese 20.86%
    Sharp 20.52%
    Berry 20.36%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.12 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 171.00 °C. @ 760.00 mm Hg

    Flash point

    • 43.51 ˚C est.

    Solubility expt.

    • slightly

  • Synonyms

    • 2-Methylpropyl 2-butenoate
    • Crotonic acid, isobutyl ester
    • 2-Methylpropyl (2E)-butenoate
    • Isobutyl crotonate
    • EINECS 209-658-5
    • 2-Methylpropyl crotonate
    • 2-methylpropyl (2Z)-but-2-enoate
    • 2-BUTENOIC ACID, 2-METHYLPROPYL ESTER
    • 589-66-2
    • FEMA No. 3432
    • 2-methylpropyl (Z)-but-2-enoate
    • 2-Methylpropyl 2E-butenoate
    • Isobutyl (2E)-2-butenoate
    • SCHEMBL1532470
    • FEMA 3432
    • CHEBI:180292
    • LMFA07010726
    • D89387

  • Applications

    Isobutyl crotonate (CAS 589-66-2) is an ester that is used primarily as a fragrance ingredient and odorant in perfumery and personal care products, and may also function as a solvent or co-solvent in fragrance formulations. It is commonly evaluated as an intermediate in the synthesis of other crotonate esters and fragrance compounds. In commercial applications, it may appear in household products and cosmetics within formulation limits, and can serve as a plasticizer or co-solvent in coatings, adhesives, or polymer systems. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1054.72
    methanol 1101.03
    isopropanol 1073.09
    water 2.33
    ethyl acetate 460.97
    n-propanol 876.8
    acetone 850.48
    n-butanol 956.5
    acetonitrile 543.63
    DMF 1090.56
    toluene 313.32
    isobutanol 821.87
    1,4-dioxane 903.39
    methyl acetate 501.29
    THF 1280.1
    2-butanone 671.09
    n-pentanol 742.69
    sec-butanol 1029.19
    n-hexane 282.55
    ethylene glycol 226.28
    NMP 867.28
    cyclohexane 312.88
    DMSO 657.06
    n-butyl acetate 723.77
    n-octanol 527.26
    chloroform 2070.26
    n-propyl acetate 383.75
    acetic acid 1159.55
    dichloromethane 1277.15
    cyclohexanone 1001.91
    propylene glycol 386.89
    isopropyl acetate 348.31
    DMAc 846.18
    2-ethoxyethanol 566.27
    isopentanol 918.98
    n-heptane 147.45
    ethyl formate 409.43
    1,2-dichloroethane 793.8
    n-hexanol 1022.08
    2-methoxyethanol 853.64
    isobutyl acetate 320.79
    tetrachloromethane 312.27
    n-pentyl acetate 405.59
    transcutol 1320.77
    n-heptanol 451.28
    ethylbenzene 278.48
    MIBK 416.94
    2-propoxyethanol 889.13
    tert-butanol 1289.19
    MTBE 857.12
    2-butoxyethanol 532.41
    propionic acid 666.45
    o-xylene 256.87
    formic acid 284.82
    diethyl ether 556.2
    m-xylene 263.7
    p-xylene 387.05
    chlorobenzene 513.27
    dimethyl carbonate 172.03
    n-octane 74.07
    formamide 255.81
    cyclopentanone 973.78
    2-pentanone 584.38
    anisole 456.24
    cyclopentyl methyl ether 600.0
    gamma-butyrolactone 903.39
    1-methoxy-2-propanol 693.48
    pyridine 793.35
    3-pentanone 379.05
    furfural 882.58
    n-dodecane 66.35
    diethylene glycol 564.49
    diisopropyl ether 224.75
    tert-amyl alcohol 1180.89
    acetylacetone 480.2
    n-hexadecane 71.07
    acetophenone 442.75
    methyl propionate 351.05
    isopentyl acetate 679.26
    trichloroethylene 1606.71
    n-nonanol 423.41
    cyclohexanol 882.19
    benzyl alcohol 431.89
    2-ethylhexanol 589.04
    isooctanol 359.67
    dipropyl ether 391.85
    1,2-dichlorobenzene 485.74
    ethyl lactate 251.26
    propylene carbonate 639.1
    n-methylformamide 455.98
    2-pentanol 757.2
    n-pentane 211.2
    1-propoxy-2-propanol 724.03
    1-methoxy-2-propyl acetate 457.25
    2-(2-methoxypropoxy) propanol 491.27
    mesitylene 197.88
    ε-caprolactone 826.4
    p-cymene 214.29
    epichlorohydrin 967.68
    1,1,1-trichloroethane 957.58
    2-aminoethanol 446.52
    morpholine-4-carbaldehyde 819.23
    sulfolane 997.06
    2,2,4-trimethylpentane 129.39
    2-methyltetrahydrofuran 1066.94
    n-hexyl acetate 701.0
    isooctane 102.9
    2-(2-butoxyethoxy)ethanol 611.86
    sec-butyl acetate 308.43
    tert-butyl acetate 436.69
    decalin 160.84
    glycerin 417.2
    diglyme 902.07
    acrylic acid 597.83
    isopropyl myristate 254.64
    n-butyric acid 966.41
    acetyl acetate 318.16
    di(2-ethylhexyl) phthalate 250.64
    ethyl propionate 304.24
    nitromethane 852.5
    1,2-diethoxyethane 491.69
    benzonitrile 597.41
    trioctyl phosphate 196.3
    1-bromopropane 669.1
    gamma-valerolactone 1043.1
    n-decanol 308.95
    triethyl phosphate 205.35
    4-methyl-2-pentanol 441.34
    propionitrile 554.29
    vinylene carbonate 592.93
    1,1,2-trichlorotrifluoroethane 836.61
    DMS 339.28
    cumene 225.06
    2-octanol 357.26
    2-hexanone 562.76
    octyl acetate 340.0
    limonene 343.78
    1,2-dimethoxyethane 927.18
    ethyl orthosilicate 210.27
    tributyl phosphate 229.7
    diacetone alcohol 551.49
    N,N-dimethylaniline 369.09
    acrylonitrile 581.11
    aniline 428.08
    1,3-propanediol 639.6
    bromobenzene 530.13
    dibromomethane 1006.91
    1,1,2,2-tetrachloroethane 1483.2
    2-methyl-cyclohexyl acetate 386.83
    tetrabutyl urea 289.93
    diisobutyl methanol 320.26
    2-phenylethanol 516.94
    styrene 336.34
    dioctyl adipate 336.23
    dimethyl sulfate 258.99
    ethyl butyrate 385.91
    methyl lactate 273.12
    butyl lactate 364.16
    diethyl carbonate 286.56
    propanediol butyl ether 617.85
    triethyl orthoformate 295.08
    p-tert-butyltoluene 213.9
    methyl 4-tert-butylbenzoate 399.57
    morpholine 1091.54
    tert-butylamine 914.19
    n-dodecanol 235.11
    dimethoxymethane 454.82
    ethylene carbonate 480.22
    cyrene 381.19
    2-ethoxyethyl acetate 386.45
    2-ethylhexyl acetate 509.86
    1,2,4-trichlorobenzene 561.11
    4-methylpyridine 844.46
    dibutyl ether 431.71
    2,6-dimethyl-4-heptanol 320.26
    DEF 627.7
    dimethyl isosorbide 611.33
    tetrachloroethylene 936.68
    eugenol 435.15
    triacetin 442.58
    span 80 524.61
    1,4-butanediol 339.96
    1,1-dichloroethane 1019.21
    2-methyl-1-pentanol 747.71
    methyl formate 365.43
    2-methyl-1-butanol 839.4
    n-decane 104.17
    butyronitrile 770.32
    3,7-dimethyl-1-octanol 483.23
    1-chlorooctane 330.69
    1-chlorotetradecane 141.24
    n-nonane 107.77
    undecane 79.79
    tert-butylcyclohexane 168.86
    cyclooctane 101.15
    cyclopentanol 827.57
    tetrahydropyran 1062.88
    tert-amyl methyl ether 624.77
    2,5,8-trioxanonane 620.22
    1-hexene 646.49
    2-isopropoxyethanol 466.8
    2,2,2-trifluoroethanol 294.16
    methyl butyrate 499.41

    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