Butyl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    54056-51-8

    Molecular formula
    C9H16O2

    SMILES
    CCCCOC(=O)C=C(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 84.82%
    Herbal 68.03%
    Green 67.9%
    Apple 61.24%
    Sweet 55.4%
    Chamomile 55.35%
    Floral 42.39%
    Winey 41.79%
    Spicy 39.01%
    Caramellic 37.87%

     

    Flavor
    Fruity 66.34%
    Green 48.64%
    Sweet 44.23%
    Tropical 32.47%
    Apple 31.9%
    Berry 31.09%
    Fruit 28.24%
    Pineapple 25.94%
    Spicy 24.59%
    Banana 22.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.74 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 62.77 ˚C est.

  • Synonyms

    • Butyl 3-methyl-2-butenoate
    • 54056-51-8
    • 2-Butenoic acid, 3-methyl-, butyl ester
    • EINECS 258-939-9
    • AI3-33553
    • DTXSID90202379
    • RefChem:571661
    • DTXCID40124870
    • 258-939-9
    • butyl 3-methylbut-2-enoate
    • Butyl senecioate
    • 3-Methyl-2-butenoic acid, butyl ester
    • Senecioic acid, butyl ester
    • SCHEMBL294014
    • Butyl 3-methyl-2-butenoate #
    • Butyl beta,beta-dimethylacrylate
    • WX95P3767J
    • DB-243181
    • NS00032932
    • EN300-2167530
    • 54056-51-8

  • Applications

    Butyl 3-methyl-2-butenoate is primarily used as an intermediate in organic synthesis and as a fragrance-related ingredient. It may function as a solvent or processing aid in specialty formulations and serve as a raw material for fragrance compounds and ester blends used in perfumery and cosmetics. In the polymer and coating sectors, it can act as a building block or reactive diluent, enabling copolymerization or crosslinking in certain systems. It is also encountered as a processing intermediate in the manufacture of other specialty chemicals for industrial applications, and, under appropriate regulatory controls, may be used as a precursor in limited pharmaceutical or agricultural chemical syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1971.54
    methanol 1877.6
    isopropanol 2065.75
    water 2.05
    ethyl acetate 930.0
    n-propanol 1666.01
    acetone 1967.48
    n-butanol 1623.65
    acetonitrile 1198.74
    DMF 2118.35
    toluene 360.39
    isobutanol 1399.25
    1,4-dioxane 1757.27
    methyl acetate 886.6
    THF 2778.05
    2-butanone 1270.56
    n-pentanol 1001.33
    sec-butanol 1779.7
    n-hexane 437.97
    ethylene glycol 357.65
    NMP 1761.79
    cyclohexane 594.27
    DMSO 1614.23
    n-butyl acetate 1019.61
    n-octanol 732.03
    chloroform 3692.67
    n-propyl acetate 608.18
    acetic acid 2600.71
    dichloromethane 2323.47
    cyclohexanone 2187.7
    propylene glycol 775.3
    isopropyl acetate 601.26
    DMAc 1190.24
    2-ethoxyethanol 734.38
    isopentanol 1264.7
    n-heptane 218.15
    ethyl formate 695.85
    1,2-dichloroethane 1430.36
    n-hexanol 1397.05
    2-methoxyethanol 1457.1
    isobutyl acetate 441.38
    tetrachloromethane 425.28
    n-pentyl acetate 571.6
    transcutol 2155.21
    n-heptanol 565.53
    ethylbenzene 308.47
    MIBK 621.45
    2-propoxyethanol 1236.47
    tert-butanol 2278.26
    MTBE 1156.98
    2-butoxyethanol 637.97
    propionic acid 1302.64
    o-xylene 292.57
    formic acid 469.55
    diethyl ether 925.57
    m-xylene 297.97
    p-xylene 435.54
    chlorobenzene 794.47
    dimethyl carbonate 288.22
    n-octane 100.11
    formamide 472.74
    cyclopentanone 2095.67
    2-pentanone 1090.82
    anisole 551.04
    cyclopentyl methyl ether 1148.99
    gamma-butyrolactone 2086.39
    1-methoxy-2-propanol 1264.26
    pyridine 1396.06
    3-pentanone 687.73
    furfural 1456.41
    n-dodecane 85.58
    diethylene glycol 764.04
    diisopropyl ether 327.18
    tert-amyl alcohol 1733.69
    acetylacetone 968.36
    n-hexadecane 95.41
    acetophenone 538.06
    methyl propionate 712.02
    isopentyl acetate 905.46
    trichloroethylene 2899.53
    n-nonanol 600.25
    cyclohexanol 1593.49
    benzyl alcohol 523.39
    2-ethylhexanol 733.25
    isooctanol 447.33
    dipropyl ether 611.48
    1,2-dichlorobenzene 727.65
    ethyl lactate 359.16
    propylene carbonate 1277.32
    n-methylformamide 884.05
    2-pentanol 1222.45
    n-pentane 319.55
    1-propoxy-2-propanol 1062.08
    1-methoxy-2-propyl acetate 689.63
    2-(2-methoxypropoxy) propanol 699.92
    mesitylene 232.1
    ε-caprolactone 1540.46
    p-cymene 254.61
    epichlorohydrin 1865.52
    1,1,1-trichloroethane 1735.39
    2-aminoethanol 788.77
    morpholine-4-carbaldehyde 1317.66
    sulfolane 2227.02
    2,2,4-trimethylpentane 148.3
    2-methyltetrahydrofuran 1949.59
    n-hexyl acetate 1039.49
    isooctane 123.08
    2-(2-butoxyethoxy)ethanol 947.58
    sec-butyl acetate 421.4
    tert-butyl acetate 695.37
    decalin 207.3
    glycerin 705.23
    diglyme 1264.11
    acrylic acid 1063.66
    isopropyl myristate 386.41
    n-butyric acid 2027.15
    acetyl acetate 635.2
    di(2-ethylhexyl) phthalate 339.24
    ethyl propionate 509.42
    nitromethane 1997.23
    1,2-diethoxyethane 703.24
    benzonitrile 814.72
    trioctyl phosphate 281.07
    1-bromopropane 1121.32
    gamma-valerolactone 2061.36
    n-decanol 439.71
    triethyl phosphate 275.7
    4-methyl-2-pentanol 567.38
    propionitrile 1064.68
    vinylene carbonate 1082.68
    1,1,2-trichlorotrifluoroethane 1519.35
    DMS 517.98
    cumene 249.44
    2-octanol 480.78
    2-hexanone 819.1
    octyl acetate 521.1
    limonene 437.13
    1,2-dimethoxyethane 1251.98
    ethyl orthosilicate 269.52
    tributyl phosphate 344.42
    diacetone alcohol 896.09
    N,N-dimethylaniline 420.26
    acrylonitrile 1063.92
    aniline 626.06
    1,3-propanediol 1124.63
    bromobenzene 825.53
    dibromomethane 1840.11
    1,1,2,2-tetrachloroethane 2732.57
    2-methyl-cyclohexyl acetate 527.07
    tetrabutyl urea 442.48
    diisobutyl methanol 429.23
    2-phenylethanol 626.15
    styrene 385.04
    dioctyl adipate 518.99
    dimethyl sulfate 448.96
    ethyl butyrate 576.37
    methyl lactate 490.85
    butyl lactate 543.1
    diethyl carbonate 399.65
    propanediol butyl ether 930.6
    triethyl orthoformate 403.06
    p-tert-butyltoluene 259.61
    methyl 4-tert-butylbenzoate 566.76
    morpholine 2174.96
    tert-butylamine 1446.75
    n-dodecanol 337.49
    dimethoxymethane 823.44
    ethylene carbonate 936.39
    cyrene 528.31
    2-ethoxyethyl acetate 546.39
    2-ethylhexyl acetate 643.67
    1,2,4-trichlorobenzene 848.11
    4-methylpyridine 1305.66
    dibutyl ether 682.0
    2,6-dimethyl-4-heptanol 429.23
    DEF 994.16
    dimethyl isosorbide 974.31
    tetrachloroethylene 1540.81
    eugenol 570.86
    triacetin 663.53
    span 80 823.07
    1,4-butanediol 425.51
    1,1-dichloroethane 1878.26
    2-methyl-1-pentanol 882.98
    methyl formate 659.64
    2-methyl-1-butanol 1181.06
    n-decane 144.58
    butyronitrile 1350.95
    3,7-dimethyl-1-octanol 654.53
    1-chlorooctane 464.36
    1-chlorotetradecane 194.75
    n-nonane 153.13
    undecane 108.39
    tert-butylcyclohexane 202.57
    cyclooctane 146.89
    cyclopentanol 1722.48
    tetrahydropyran 2169.65
    tert-amyl methyl ether 775.71
    2,5,8-trioxanonane 922.04
    1-hexene 916.19
    2-isopropoxyethanol 533.34
    2,2,2-trifluoroethanol 541.02
    methyl butyrate 825.23

    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