Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester

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  • Identifiers

    CAS number
    54410-94-5

    Molecular formula
    C10H18O2

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

  • Odor profile

    Fruity 90.49%
    Green 67.78%
    Apple 64.8%
    Herbal 54.4%
    Sweet 48.83%
    Pineapple 46.95%
    Banana 41.82%
    Tropical 40.6%
    Chamomile 40.39%
    Winey 38.73%

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  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.11 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    199°C

    Flash point est.
    68.58 ˚C

  • Synonyms

    • 54410-94-5
    • 3-methylbut-3-enyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
    • 3-Methylbut-3-enyl isovalerate
    • Butanoic acid, 3-methyl-, 3-methyl-3-butenyl ester
    • EINECS 259-156-5
    • 3-Methyl-3-butenyl isovalerate
    • DTXSID3074579
    • 3-Methyl-3-butenyl 3-methylbutanoate
    • SCHEMBL3147216
    • DTXCID1041714
    • 3-Methyl-but-3-enyl isovalerate
    • 3-Methyl-3-butenyl 3-methylbutanoate #
    • 3-Methyl-3-buten-1-yl 3-methylbutanoate
    • DB-252534
    • NS00012716
    • 3-Methylbutanoic acid, 3-methyl-3-butenyl ester

  • Applications

    Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester (CAS 54410-94-5) is a fruity-floral ester with a low odor threshold used as a flavor ingredient to boost apple, pear, pineapple, banana, and tropical facets in beverage, confectionery, and chewing-gum applications; as a perfumery material in fine fragrances and personal care (shampoos, shower gels, creams, deodorants) to impart fresh fruity, slightly green/terpenic top-note lift and diffusion; in air-care and household products (candles, sprays, wax melts, cleaners) for malodor masking and pleasant scent creation; in flavor-fragrance labs and sensory research as a GC-MS reference/standard, headspace calibration compound, and model aroma component; and as an intermediate for synthesis of related terpenyl/isovalerate derivatives, with use subject to safe handling, IFRA guidance, and applicable flavor-additive regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1128.11
    methanol 1302.31
    isopropanol 1059.94
    water 3.39
    ethyl acetate 508.99
    n-propanol 847.38
    acetone 919.04
    n-butanol 819.84
    acetonitrile 555.64
    DMF 885.97
    toluene 158.4
    isobutanol 716.94
    1,4-dioxane 1036.48
    methyl acetate 475.95
    THF 1635.25
    2-butanone 611.85
    n-pentanol 539.97
    sec-butanol 880.75
    n-hexane 138.18
    ethylene glycol 237.1
    NMP 1034.86
    cyclohexane 179.48
    DMSO 832.96
    n-butyl acetate 602.2
    n-octanol 432.47
    chloroform 1971.97
    n-propyl acetate 339.18
    acetic acid 1707.95
    dichloromethane 1171.31
    cyclohexanone 1185.75
    propylene glycol 602.82
    isopropyl acetate 355.43
    DMAc 697.42
    2-ethoxyethanol 468.53
    isopentanol 707.58
    n-heptane 82.51
    ethyl formate 393.87
    1,2-dichloroethane 644.46
    n-hexanol 874.68
    2-methoxyethanol 946.37
    isobutyl acetate 279.89
    tetrachloromethane 189.31
    n-pentyl acetate 336.14
    transcutol 1876.74
    n-heptanol 345.06
    ethylbenzene 155.77
    MIBK 343.5
    2-propoxyethanol 844.29
    tert-butanol 1336.79
    MTBE 598.13
    2-butoxyethanol 445.31
    propionic acid 815.26
    o-xylene 160.66
    formic acid 375.71
    diethyl ether 381.35
    m-xylene 166.46
    p-xylene 235.93
    chlorobenzene 411.7
    dimethyl carbonate 154.46
    n-octane 37.39
    formamide 295.26
    cyclopentanone 1096.22
    2-pentanone 497.84
    anisole 343.05
    cyclopentyl methyl ether 620.8
    gamma-butyrolactone 1212.77
    1-methoxy-2-propanol 803.41
    pyridine 642.55
    3-pentanone 319.88
    furfural 956.88
    n-dodecane 35.75
    diethylene glycol 595.76
    diisopropyl ether 152.43
    tert-amyl alcohol 1010.31
    acetylacetone 569.52
    n-hexadecane 39.49
    acetophenone 353.75
    methyl propionate 369.96
    isopentyl acetate 576.54
    trichloroethylene 1487.88
    n-nonanol 369.44
    cyclohexanol 876.13
    benzyl alcohol 368.23
    2-ethylhexanol 458.25
    isooctanol 278.21
    dipropyl ether 323.17
    1,2-dichlorobenzene 403.87
    ethyl lactate 252.55
    propylene carbonate 824.14
    n-methylformamide 437.86
    2-pentanol 579.5
    n-pentane 94.38
    1-propoxy-2-propanol 753.85
    1-methoxy-2-propyl acetate 532.33
    2-(2-methoxypropoxy) propanol 569.65
    mesitylene 123.27
    ε-caprolactone 967.25
    p-cymene 156.22
    epichlorohydrin 1052.01
    1,1,1-trichloroethane 787.36
    2-aminoethanol 519.96
    morpholine-4-carbaldehyde 922.52
    sulfolane 1254.64
    2,2,4-trimethylpentane 66.11
    2-methyltetrahydrofuran 1097.93
    n-hexyl acetate 629.92
    isooctane 52.36
    2-(2-butoxyethoxy)ethanol 763.07
    sec-butyl acetate 245.34
    tert-butyl acetate 460.2
    decalin 83.53
    glycerin 586.12
    diglyme 908.81
    acrylic acid 619.82
    isopropyl myristate 258.15
    n-butyric acid 1177.71
    acetyl acetate 388.11
    di(2-ethylhexyl) phthalate 262.46
    ethyl propionate 273.82
    nitromethane 1176.55
    1,2-diethoxyethane 453.02
    benzonitrile 464.88
    trioctyl phosphate 202.14
    1-bromopropane 420.82
    gamma-valerolactone 1353.19
    n-decanol 275.01
    triethyl phosphate 190.64
    4-methyl-2-pentanol 336.2
    propionitrile 458.29
    vinylene carbonate 702.24
    1,1,2-trichlorotrifluoroethane 972.62
    DMS 343.15
    cumene 145.7
    2-octanol 280.42
    2-hexanone 432.83
    octyl acetate 340.03
    limonene 263.97
    1,2-dimethoxyethane 793.24
    ethyl orthosilicate 190.86
    tributyl phosphate 257.15
    diacetone alcohol 662.41
    N,N-dimethylaniline 249.36
    acrylonitrile 459.87
    aniline 359.56
    1,3-propanediol 745.73
    bromobenzene 364.17
    dibromomethane 847.47
    1,1,2,2-tetrachloroethane 1395.48
    2-methyl-cyclohexyl acetate 397.19
    tetrabutyl urea 312.74
    diisobutyl methanol 272.15
    2-phenylethanol 449.0
    styrene 179.04
    dioctyl adipate 381.02
    dimethyl sulfate 248.08
    ethyl butyrate 361.77
    methyl lactate 329.14
    butyl lactate 376.25
    diethyl carbonate 254.45
    propanediol butyl ether 668.64
    triethyl orthoformate 284.89
    p-tert-butyltoluene 157.05
    methyl 4-tert-butylbenzoate 426.37
    morpholine 1236.35
    tert-butylamine 738.99
    n-dodecanol 218.14
    dimethoxymethane 417.41
    ethylene carbonate 579.88
    cyrene 436.27
    2-ethoxyethyl acetate 379.2
    2-ethylhexyl acetate 406.82
    1,2,4-trichlorobenzene 511.43
    4-methylpyridine 655.92
    dibutyl ether 384.78
    2,6-dimethyl-4-heptanol 272.15
    DEF 473.07
    dimethyl isosorbide 821.66
    tetrachloroethylene 734.17
    eugenol 416.84
    triacetin 505.83
    span 80 665.44
    1,4-butanediol 282.25
    1,1-dichloroethane 845.71
    2-methyl-1-pentanol 505.55
    methyl formate 363.44
    2-methyl-1-butanol 643.67
    n-decane 59.58
    butyronitrile 592.16
    3,7-dimethyl-1-octanol 441.71
    1-chlorooctane 225.83
    1-chlorotetradecane 99.18
    n-nonane 60.21
    undecane 44.2
    tert-butylcyclohexane 91.66
    cyclooctane 48.6
    cyclopentanol 926.84
    tetrahydropyran 1061.72
    tert-amyl methyl ether 404.7
    2,5,8-trioxanonane 733.6
    1-hexene 330.88
    2-isopropoxyethanol 366.6
    2,2,2-trifluoroethanol 386.27
    methyl butyrate 420.45

    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
Annual wormwood (China) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.18%
Annual wormwood (France) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.03%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%