2-Butenoic acid, 3-methylbutyl ester

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  • Identifiers

    CAS number
    25415-77-4

    Molecular formula
    C9H16O2

    SMILES
    CC=CC(=O)OCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.98%
    Apple 70.84%
    Green 58.4%
    Sweet 49.74%
    Pineapple 48.99%
    Chamomile 46.29%
    Banana 44.6%
    Winey 44.57%
    Herbal 43.35%
    Tropical 39.51%

     

    Flavor
    Fruity 48.57%
    Green 34.0%
    Tropical 30.95%
    Sweet 27.08%
    Cheese 23.77%
    Ethereal 22.5%
    Pungent 21.63%
    Berry 21.57%
    Filbert 19.64%
    Arrack 19.63%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.11 (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

    • 61.41 ˚C est.

  • Synonyms

    • 25415-77-4
    • 2-Butenoic acid, 3-methylbutyl ester
    • EINECS 246-958-5
    • DTXSID1067095
    • RefChem:85994
    • DTXCID6037300
    • 2-Butenoic acid 3-methyl butyl ester
    • 3-methylbutyl but-2-enoate
    • SCHEMBL182416
    • JAVOYFHBJFLMRQ-UHFFFAOYSA-N
    • but-2-enoic acid 3-methylbutyl ester
    • NS00084531
    • 25415-77-4

  • Applications

    2-Butenoic acid, 3-methylbutyl ester (CAS 25415-77-4) is used mainly as a fragrance ingredient and fixative in perfumery, cosmetics, and personal care products, contributing fruity and green notes and helping extend fragrance release. It is also evaluated as a flavor/aroma raw material in relevant food and beverage applications. In industrial manufacturing, it serves as an intermediate and building block for the synthesis of aroma chemicals and related esters. In polymers and coatings, it can function as a plasticizer or processing aid to improve flexibility and processability of vinyl resins and coating systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1747.16
    methanol 1385.9
    isopropanol 1527.31
    water 0.85
    ethyl acetate 1106.52
    n-propanol 1249.02
    acetone 1930.37
    n-butanol 1238.51
    acetonitrile 1127.15
    DMF 1570.27
    toluene 314.88
    isobutanol 1038.08
    1,4-dioxane 1608.65
    methyl acetate 895.41
    THF 2728.37
    2-butanone 1256.19
    n-pentanol 748.92
    sec-butanol 1311.5
    n-hexane 278.33
    ethylene glycol 204.34
    NMP 1580.87
    cyclohexane 421.46
    DMSO 1457.5
    n-butyl acetate 1044.33
    n-octanol 490.67
    chloroform 3115.23
    n-propyl acetate 661.94
    acetic acid 2029.54
    dichloromethane 2248.52
    cyclohexanone 2036.92
    propylene glycol 493.5
    isopropyl acetate 639.33
    DMAc 981.28
    2-ethoxyethanol 610.32
    isopentanol 1017.63
    n-heptane 134.91
    ethyl formate 638.75
    1,2-dichloroethane 1379.29
    n-hexanol 1034.39
    2-methoxyethanol 1221.04
    isobutyl acetate 424.44
    tetrachloromethane 365.87
    n-pentyl acetate 520.02
    transcutol 2422.8
    n-heptanol 408.12
    ethylbenzene 249.18
    MIBK 563.47
    2-propoxyethanol 1050.69
    tert-butanol 1772.95
    MTBE 1060.53
    2-butoxyethanol 525.82
    propionic acid 1084.25
    o-xylene 255.57
    formic acid 332.13
    diethyl ether 887.96
    m-xylene 272.32
    p-xylene 372.12
    chlorobenzene 759.56
    dimethyl carbonate 242.71
    n-octane 56.67
    formamide 409.94
    cyclopentanone 2033.04
    2-pentanone 1035.91
    anisole 503.8
    cyclopentyl methyl ether 1065.32
    gamma-butyrolactone 2059.98
    1-methoxy-2-propanol 1030.61
    pyridine 1278.9
    3-pentanone 642.59
    furfural 1380.77
    n-dodecane 48.39
    diethylene glycol 611.94
    diisopropyl ether 294.74
    tert-amyl alcohol 1450.68
    acetylacetone 960.12
    n-hexadecane 55.03
    acetophenone 503.96
    methyl propionate 699.91
    isopentyl acetate 898.93
    trichloroethylene 2861.0
    n-nonanol 414.32
    cyclohexanol 1284.6
    benzyl alcohol 456.61
    2-ethylhexanol 577.42
    isooctanol 328.84
    dipropyl ether 519.13
    1,2-dichlorobenzene 666.16
    ethyl lactate 294.73
    propylene carbonate 1213.26
    n-methylformamide 688.34
    2-pentanol 965.94
    n-pentane 190.01
    1-propoxy-2-propanol 900.43
    1-methoxy-2-propyl acetate 735.97
    2-(2-methoxypropoxy) propanol 618.56
    mesitylene 206.41
    ε-caprolactone 1509.94
    p-cymene 211.35
    epichlorohydrin 1979.84
    1,1,1-trichloroethane 1675.2
    2-aminoethanol 503.16
    morpholine-4-carbaldehyde 1200.39
    sulfolane 2140.09
    2,2,4-trimethylpentane 106.95
    2-methyltetrahydrofuran 2070.8
    n-hexyl acetate 878.51
    isooctane 86.61
    2-(2-butoxyethoxy)ethanol 825.29
    sec-butyl acetate 438.42
    tert-butyl acetate 702.13
    decalin 154.89
    glycerin 474.39
    diglyme 1176.14
    acrylic acid 833.74
    isopropyl myristate 319.88
    n-butyric acid 1759.65
    acetyl acetate 653.33
    di(2-ethylhexyl) phthalate 286.16
    ethyl propionate 527.81
    nitromethane 1926.0
    1,2-diethoxyethane 733.2
    benzonitrile 733.77
    trioctyl phosphate 228.28
    1-bromopropane 934.9
    gamma-valerolactone 1977.56
    n-decanol 302.44
    triethyl phosphate 245.26
    4-methyl-2-pentanol 455.17
    propionitrile 839.25
    vinylene carbonate 968.65
    1,1,2-trichlorotrifluoroethane 1324.6
    DMS 472.6
    cumene 200.55
    2-octanol 335.83
    2-hexanone 761.85
    octyl acetate 425.02
    limonene 378.08
    1,2-dimethoxyethane 1172.72
    ethyl orthosilicate 239.13
    tributyl phosphate 296.14
    diacetone alcohol 829.75
    N,N-dimethylaniline 339.08
    acrylonitrile 874.92
    aniline 571.34
    1,3-propanediol 806.14
    bromobenzene 783.35
    dibromomethane 1696.0
    1,1,2,2-tetrachloroethane 2534.06
    2-methyl-cyclohexyl acetate 494.7
    tetrabutyl urea 344.49
    diisobutyl methanol 342.76
    2-phenylethanol 540.6
    styrene 321.68
    dioctyl adipate 457.3
    dimethyl sulfate 380.38
    ethyl butyrate 588.97
    methyl lactate 390.73
    butyl lactate 445.82
    diethyl carbonate 394.92
    propanediol butyl ether 693.46
    triethyl orthoformate 382.72
    p-tert-butyltoluene 214.04
    methyl 4-tert-butylbenzoate 488.28
    morpholine 2133.97
    tert-butylamine 1077.27
    n-dodecanol 232.95
    dimethoxymethane 687.67
    ethylene carbonate 849.81
    cyrene 481.47
    2-ethoxyethyl acetate 565.65
    2-ethylhexyl acetate 640.72
    1,2,4-trichlorobenzene 814.32
    4-methylpyridine 1233.51
    dibutyl ether 557.07
    2,6-dimethyl-4-heptanol 342.76
    DEF 958.94
    dimethyl isosorbide 914.72
    tetrachloroethylene 1412.15
    eugenol 468.24
    triacetin 618.78
    span 80 701.57
    1,4-butanediol 286.92
    1,1-dichloroethane 1725.98
    2-methyl-1-pentanol 688.05
    methyl formate 515.99
    2-methyl-1-butanol 943.52
    n-decane 82.36
    butyronitrile 1143.97
    3,7-dimethyl-1-octanol 506.91
    1-chlorooctane 324.65
    1-chlorotetradecane 131.84
    n-nonane 83.22
    undecane 61.07
    tert-butylcyclohexane 146.37
    cyclooctane 103.16
    cyclopentanol 1388.48
    tetrahydropyran 1989.6
    tert-amyl methyl ether 691.08
    2,5,8-trioxanonane 815.89
    1-hexene 671.61
    2-isopropoxyethanol 470.58
    2,2,2-trifluoroethanol 418.83
    methyl butyrate 803.47

    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