Butanoic acid, 3-methyl-, 3-methyl-2-butenyl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    89026-29-9

    Molecular formula
    C10H18O2

    SMILES
    CC(C)CC(=O)OCC=C(C)C

  • Odor profile

    Fruity 95.74%
    Apple 75.54%
    Green 70.3%
    Pineapple 57.13%
    Banana 49.17%
    Sweet 49.06%
    Tropical 47.2%
    Herbal 43.02%
    Ripe 41.69%
    Winey 41.19%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.82 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    208°C

    Flash point est.
    72.56 ˚C

  • Synonyms

    • Butanoic acid, 3-methyl-, 3-methyl-2-butenyl ester
    • 89026-29-9
    • Methylbutenyl isovalerate
    • DTXSID00431815
    • SXWCTQGESRWYMK-UHFFFAOYSA-N
    • 3-methyl-2-butenyl 3-methylbutanoate

  • Applications

    Butanoic acid, 3-methyl-, 3-methyl-2-butenyl ester (CAS 89026-29-9) is used as a flavor and fragrance ingredient delivering bright tropical-fruity notes (apple, pear, pineapple, banana) with a green terpenic facet from the isoprenyl chain, ideal for building estery top notes in fine fragrances, air care, candles, personal care (shampoos, body washes), soaps, and detergents; in flavor applications it adds juiciness and lift to beverages, confectionery, dairy analogs, and mixed fruit profiles at trace-to-low levels, blending well with fruity esters (ethyl butyrate, isoamyl acetate) and lactones; it is also useful in R&D for modulating terpenic nuances and stability studies, noting susceptibility to hydrolysis under strong acid/base and heat, so processing/pH should be managed in high-alkaline bases; it can be sourced via bio-based esterification of isovaleric acid and isoprenol, and its use should follow applicable local regulations and industry standards.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 945.57
    methanol 869.89
    isopropanol 1009.77
    water 2.7
    ethyl acetate 604.49
    n-propanol 765.65
    acetone 1002.61
    n-butanol 736.64
    acetonitrile 614.94
    DMF 891.52
    toluene 211.85
    isobutanol 673.0
    1,4-dioxane 1166.05
    methyl acetate 551.45
    THF 1774.65
    2-butanone 673.33
    n-pentanol 474.96
    sec-butanol 891.39
    n-hexane 219.4
    ethylene glycol 194.29
    NMP 1130.2
    cyclohexane 285.4
    DMSO 784.98
    n-butyl acetate 607.65
    n-octanol 475.64
    chloroform 2522.0
    n-propyl acetate 368.75
    acetic acid 1535.46
    dichloromethane 1483.18
    cyclohexanone 1200.28
    propylene glycol 541.94
    isopropyl acetate 404.48
    DMAc 759.17
    2-ethoxyethanol 437.66
    isopentanol 667.12
    n-heptane 125.05
    ethyl formate 380.01
    1,2-dichloroethane 793.68
    n-hexanol 824.74
    2-methoxyethanol 868.34
    isobutyl acetate 294.25
    tetrachloromethane 299.38
    n-pentyl acetate 362.09
    transcutol 1686.91
    n-heptanol 369.42
    ethylbenzene 198.91
    MIBK 365.28
    2-propoxyethanol 825.63
    tert-butanol 1415.78
    MTBE 738.14
    2-butoxyethanol 470.39
    propionic acid 803.15
    o-xylene 205.41
    formic acid 313.8
    diethyl ether 454.15
    m-xylene 213.21
    p-xylene 306.44
    chlorobenzene 498.75
    dimethyl carbonate 190.23
    n-octane 57.39
    formamide 295.19
    cyclopentanone 1223.15
    2-pentanone 540.76
    anisole 392.93
    cyclopentyl methyl ether 706.96
    gamma-butyrolactone 1279.63
    1-methoxy-2-propanol 822.95
    pyridine 701.33
    3-pentanone 388.61
    furfural 962.34
    n-dodecane 51.36
    diethylene glycol 548.84
    diisopropyl ether 204.97
    tert-amyl alcohol 1100.9
    acetylacetone 625.35
    n-hexadecane 56.76
    acetophenone 388.76
    methyl propionate 433.45
    isopentyl acetate 588.9
    trichloroethylene 1751.69
    n-nonanol 400.71
    cyclohexanol 900.23
    benzyl alcohol 361.02
    2-ethylhexanol 479.35
    isooctanol 305.48
    dipropyl ether 372.04
    1,2-dichlorobenzene 484.58
    ethyl lactate 264.64
    propylene carbonate 865.49
    n-methylformamide 416.29
    2-pentanol 614.13
    n-pentane 147.51
    1-propoxy-2-propanol 721.44
    1-methoxy-2-propyl acetate 542.96
    2-(2-methoxypropoxy) propanol 578.89
    mesitylene 165.21
    ε-caprolactone 1009.86
    p-cymene 188.01
    epichlorohydrin 1152.29
    1,1,1-trichloroethane 1127.65
    2-aminoethanol 450.05
    morpholine-4-carbaldehyde 948.79
    sulfolane 1377.4
    2,2,4-trimethylpentane 98.27
    2-methyltetrahydrofuran 1241.62
    n-hexyl acetate 699.77
    isooctane 77.96
    2-(2-butoxyethoxy)ethanol 754.65
    sec-butyl acetate 273.74
    tert-butyl acetate 529.88
    decalin 129.64
    glycerin 527.5
    diglyme 936.66
    acrylic acid 605.32
    isopropyl myristate 295.17
    n-butyric acid 1135.5
    acetyl acetate 457.7
    di(2-ethylhexyl) phthalate 281.63
    ethyl propionate 327.12
    nitromethane 1148.77
    1,2-diethoxyethane 483.61
    benzonitrile 490.28
    trioctyl phosphate 220.45
    1-bromopropane 554.73
    gamma-valerolactone 1370.53
    n-decanol 300.29
    triethyl phosphate 219.83
    4-methyl-2-pentanol 363.87
    propionitrile 481.76
    vinylene carbonate 716.21
    1,1,2-trichlorotrifluoroethane 1055.22
    DMS 396.6
    cumene 180.28
    2-octanol 308.81
    2-hexanone 436.26
    octyl acetate 385.81
    limonene 312.49
    1,2-dimethoxyethane 732.03
    ethyl orthosilicate 217.66
    tributyl phosphate 273.96
    diacetone alcohol 693.25
    N,N-dimethylaniline 294.32
    acrylonitrile 493.03
    aniline 405.58
    1,3-propanediol 678.52
    bromobenzene 485.33
    dibromomethane 1113.49
    1,1,2,2-tetrachloroethane 1773.68
    2-methyl-cyclohexyl acetate 427.1
    tetrabutyl urea 324.94
    diisobutyl methanol 299.04
    2-phenylethanol 438.59
    styrene 233.68
    dioctyl adipate 412.95
    dimethyl sulfate 301.34
    ethyl butyrate 383.6
    methyl lactate 355.55
    butyl lactate 380.9
    diethyl carbonate 291.87
    propanediol butyl ether 655.29
    triethyl orthoformate 307.75
    p-tert-butyltoluene 192.1
    methyl 4-tert-butylbenzoate 479.97
    morpholine 1365.18
    tert-butylamine 858.8
    n-dodecanol 235.78
    dimethoxymethane 451.32
    ethylene carbonate 617.12
    cyrene 455.41
    2-ethoxyethyl acetate 401.86
    2-ethylhexyl acetate 433.65
    1,2,4-trichlorobenzene 613.8
    4-methylpyridine 717.97
    dibutyl ether 438.37
    2,6-dimethyl-4-heptanol 299.04
    DEF 521.1
    dimethyl isosorbide 842.73
    tetrachloroethylene 920.92
    eugenol 442.65
    triacetin 549.92
    span 80 685.54
    1,4-butanediol 246.31
    1,1-dichloroethane 1091.46
    2-methyl-1-pentanol 467.23
    methyl formate 335.89
    2-methyl-1-butanol 607.55
    n-decane 84.59
    butyronitrile 610.61
    3,7-dimethyl-1-octanol 463.5
    1-chlorooctane 290.7
    1-chlorotetradecane 129.27
    n-nonane 86.92
    undecane 63.15
    tert-butylcyclohexane 134.34
    cyclooctane 81.96
    cyclopentanol 968.92
    tetrahydropyran 1218.86
    tert-amyl methyl ether 496.87
    2,5,8-trioxanonane 741.96
    1-hexene 423.65
    2-isopropoxyethanol 366.18
    2,2,2-trifluoroethanol 392.26
    methyl butyrate 457.92

    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

Botanical

Name CAS Botanical Proportion
Palmarosa (India) 4 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.4%
Palmarosa (India) 1 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.05%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Manuka (New Zealand) 1 Leptospermum scoparium J.R. et F. Forst., fam. Myrtaceae 0.24%
Juniper leaf (Sweden) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.1%