2-Methylbutyl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    97890-13-6

    Molecular formula
    C10H18O2

    SMILES
    CCC(C)COC(=O)C=C(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 82.62%
    Herbal 64.55%
    Apple 58.31%
    Floral 57.49%
    Chamomile 51.77%
    Green 48.58%
    Sweet 43.11%
    Rose 42.55%
    Spicy 36.9%
    Winey 35.31%

     

    Flavor
    Green 59.31%
    Fruity 55.91%
    Sweet 52.63%
    Herbal 41.42%
    Berry 34.75%
    Tropical 33.86%
    Woody 31.8%
    Spicy 28.87%
    Dry 27.33%
    Apple 26.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.51 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    205°C

    Flash point

    • 69.0 ˚C est.

    Solubility expt.

    • Sparingly soluble in water; soluble in triacetin and propylene glycol
    • Soluble (in ethanol)

  • Synonyms

    • 2-Methylbutyl 3-methyl-2-butenoate
    • 2-methylbutyl 3-methylbut-2-enoate
    • 2-Methylbutyl 3-methylbutenoate
    • 97890-13-6
    • UNII-X69H9499RF
    • X69H9499RF
    • EINECS 308-193-6
    • FEMA NO. 4306
    • DTXSID10869307
    • 2-Butenoic acid, 3-methyl-, 2-methylbutyl ester
    • 2-METHYLBUTYL 3-METHYL-2-BUTENOATE [FHFI]
    • (+/-)-2-METHYLBUTYL 3-METHYL-2-BUTENOATE
    • 2-METHYLBUTYL 3-METHYL-2-BUTENOATE, (+/-)-
    • SCHEMBL3504566
    • DTXCID70817309
    • CHEBI:180223
    • 2-Methylbutyl 3-methyl-2-senecioate
    • LMFA07010724
    • NS00065926
    • 3-Methylbut-2-enoic acid, 2-methylbutyl ester
    • Q27293600
    • 308-193-6

  • Applications

    2-Methylbutyl-3-methyl-2-butenoate (CAS 97890-13-6) is a fruity, sweet ester whose bouquet blends ripe banana, citrus and peach nuances, making it highly valued in flavour and fragrance formulations where it boosts or balances tropical, fresh top notes in confectionery, chewing gum, soft drinks, low-alcohol beverages, fermented dairy, baked goods and sauces; in cosmetics and personal care, it imparts a bright, juicy character to perfumes, air fresheners, body washes, shampoos, lip balms and lotions, and its moderate boiling point plus stable volatility support even scent diffusion throughout a product’s shelf life; within technical chemistry the ester is occasionally employed as a light solvent, flavour carrier or synthetic intermediate toward more complex esters, while agro-ecological studies evaluate it as a semiochemical for pollinator attraction or pest monitoring; its good compatibility with ethanol, propylene glycol and many lipidic media simplifies blending operations, and the absence of problematic functional groups gives it a favourable toxicological and biodegradability profile that meets current flavour and fragrance safety guidelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1890.56
    methanol 1624.21
    isopropanol 2050.87
    water 1.78
    ethyl acetate 1236.91
    n-propanol 1677.03
    acetone 2053.49
    n-butanol 1626.36
    acetonitrile 1165.46
    DMF 1890.43
    toluene 518.02
    isobutanol 1529.27
    1,4-dioxane 2087.37
    methyl acetate 1189.39
    THF 2911.6
    2-butanone 1661.15
    n-pentanol 1141.97
    sec-butanol 2044.63
    n-hexane 507.57
    ethylene glycol 269.38
    NMP 1578.36
    cyclohexane 544.95
    DMSO 1151.64
    n-butyl acetate 1382.52
    n-octanol 739.05
    chloroform 3733.04
    n-propyl acetate 798.76
    acetic acid 2224.38
    dichloromethane 2271.48
    cyclohexanone 2259.31
    propylene glycol 633.36
    isopropyl acetate 881.2
    DMAc 1478.92
    2-ethoxyethanol 867.85
    isopentanol 1618.79
    n-heptane 179.11
    ethyl formate 764.52
    1,2-dichloroethane 1684.39
    n-hexanol 1712.74
    2-methoxyethanol 1520.65
    isobutyl acetate 607.62
    tetrachloromethane 536.76
    n-pentyl acetate 654.42
    transcutol 2673.72
    n-heptanol 651.44
    ethylbenzene 428.88
    MIBK 849.87
    2-propoxyethanol 1493.03
    tert-butanol 2698.11
    MTBE 2007.95
    2-butoxyethanol 821.29
    propionic acid 1269.22
    o-xylene 412.47
    formic acid 437.51
    diethyl ether 1261.71
    m-xylene 446.64
    p-xylene 636.85
    chlorobenzene 897.52
    dimethyl carbonate 304.45
    n-octane 92.84
    formamide 470.7
    cyclopentanone 2046.38
    2-pentanone 1232.48
    anisole 739.41
    cyclopentyl methyl ether 1264.45
    gamma-butyrolactone 1864.61
    1-methoxy-2-propanol 1338.14
    pyridine 1410.73
    3-pentanone 862.89
    furfural 1476.79
    n-dodecane 77.01
    diethylene glycol 842.4
    diisopropyl ether 516.06
    tert-amyl alcohol 2355.52
    acetylacetone 1108.18
    n-hexadecane 87.07
    acetophenone 673.01
    methyl propionate 821.59
    isopentyl acetate 1360.48
    trichloroethylene 3249.78
    n-nonanol 609.69
    cyclohexanol 1575.36
    benzyl alcohol 637.91
    2-ethylhexanol 924.42
    isooctanol 561.38
    dipropyl ether 692.75
    1,2-dichlorobenzene 814.74
    ethyl lactate 378.24
    propylene carbonate 1183.35
    n-methylformamide 795.54
    2-pentanol 1397.61
    n-pentane 307.38
    1-propoxy-2-propanol 1242.84
    1-methoxy-2-propyl acetate 922.33
    2-(2-methoxypropoxy) propanol 815.81
    mesitylene 330.8
    ε-caprolactone 1749.83
    p-cymene 308.93
    epichlorohydrin 2067.25
    1,1,1-trichloroethane 2095.09
    2-aminoethanol 657.43
    morpholine-4-carbaldehyde 1509.57
    sulfolane 1707.39
    2,2,4-trimethylpentane 196.72
    2-methyltetrahydrofuran 2297.34
    n-hexyl acetate 1169.72
    isooctane 165.66
    2-(2-butoxyethoxy)ethanol 1063.7
    sec-butyl acetate 648.14
    tert-butyl acetate 1036.35
    decalin 253.08
    glycerin 604.24
    diglyme 1532.97
    acrylic acid 968.81
    isopropyl myristate 427.12
    n-butyric acid 2011.25
    acetyl acetate 797.08
    di(2-ethylhexyl) phthalate 372.49
    ethyl propionate 651.07
    nitromethane 1910.28
    1,2-diethoxyethane 984.58
    benzonitrile 842.43
    trioctyl phosphate 283.84
    1-bromopropane 1247.33
    gamma-valerolactone 2271.33
    n-decanol 441.6
    triethyl phosphate 308.59
    4-methyl-2-pentanol 804.33
    propionitrile 1048.12
    vinylene carbonate 994.2
    1,1,2-trichlorotrifluoroethane 1568.68
    DMS 588.44
    cumene 345.41
    2-octanol 545.76
    2-hexanone 1088.83
    octyl acetate 544.17
    limonene 507.64
    1,2-dimethoxyethane 1632.22
    ethyl orthosilicate 316.01
    tributyl phosphate 354.04
    diacetone alcohol 1185.48
    N,N-dimethylaniline 530.47
    acrylonitrile 980.69
    aniline 723.78
    1,3-propanediol 1136.86
    bromobenzene 902.9
    dibromomethane 1753.49
    1,1,2,2-tetrachloroethane 3155.43
    2-methyl-cyclohexyl acetate 632.26
    tetrabutyl urea 440.74
    diisobutyl methanol 518.56
    2-phenylethanol 802.1
    styrene 499.08
    dioctyl adipate 514.41
    dimethyl sulfate 427.19
    ethyl butyrate 700.3
    methyl lactate 464.09
    butyl lactate 561.27
    diethyl carbonate 476.18
    propanediol butyl ether 927.52
    triethyl orthoformate 488.69
    p-tert-butyltoluene 315.31
    methyl 4-tert-butylbenzoate 652.17
    morpholine 2533.69
    tert-butylamine 1729.06
    n-dodecanol 340.26
    dimethoxymethane 840.25
    ethylene carbonate 923.66
    cyrene 590.01
    2-ethoxyethyl acetate 688.32
    2-ethylhexyl acetate 966.95
    1,2,4-trichlorobenzene 976.58
    4-methylpyridine 1548.82
    dibutyl ether 755.26
    2,6-dimethyl-4-heptanol 518.56
    DEF 1196.41
    dimethyl isosorbide 1098.95
    tetrachloroethylene 1812.54
    eugenol 658.5
    triacetin 704.36
    span 80 852.07
    1,4-butanediol 430.7
    1,1-dichloroethane 2157.08
    2-methyl-1-pentanol 1169.59
    methyl formate 629.86
    2-methyl-1-butanol 1479.59
    n-decane 130.26
    butyronitrile 1366.27
    3,7-dimethyl-1-octanol 772.72
    1-chlorooctane 470.71
    1-chlorotetradecane 194.0
    n-nonane 132.39
    undecane 98.05
    tert-butylcyclohexane 256.88
    cyclooctane 160.51
    cyclopentanol 1534.74
    tetrahydropyran 2433.42
    tert-amyl methyl ether 1280.24
    2,5,8-trioxanonane 1002.41
    1-hexene 1125.15
    2-isopropoxyethanol 724.52
    2,2,2-trifluoroethanol 536.24
    methyl butyrate 995.49

    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