3-Methyl-3-butenyl butanoate

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  • Identifiers

    CAS number
    54702-13-5

    Molecular formula
    C9H16O2

    SMILES
    CCCC(=O)OCCC(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.73%
    Green 78.93%
    Apple 61.6%
    Pineapple 51.78%
    Sweet 49.31%
    Tropical 47.02%
    Herbal 42.55%
    Banana 41.17%
    Winey 40.9%
    Ethereal 36.51%

     

    Flavor
    Fruity 92.13%
    Pineapple 65.78%
    Sweet 58.16%
    Apple 51.35%
    Berry 44.53%
    Fruit 42.1%
    Tropical 41.61%
    Banana 40.01%
    Green 36.45%
    Pear 32.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.23 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    186°C

    Flash point

    • 64.58 ˚C est.

  • Synonyms

    • 3-methyl-3-butenyl butanoate
    • 3-methylbut-3-enyl butanoate
    • 3-Methylbut-3-en-1-yl butyrate
    • E24U5Z23L8
    • Butanoic acid, 3-methyl-3-butenyl ester
    • Butanoic acid, 3-methyl-3-buten-1-yl ester
    • DTXSID00423912
    • RefChem:94754
    • DTXCID20374750
    • QXWHISNFDZLFAV-UHFFFAOYSA-N
    • 54702-13-5
    • UNII-E24U5Z23L8
    • 3-METHYLBUT-3-EN-1-YL BUTANOATE
    • 3-methyl-3-butenyl butyrate
    • SCHEMBL3504003
    • 3-methyl-3-buten-1-yl butyrate
    • 3-methyl-but-3-en-1-yl butanoate
    • NS00124860
    • 54702-13-5

  • Applications

    3-Methyl-3-butenyl butanoate (CAS 54702-13-5) is an odor-active ester used primarily in perfumery as a fragrance ingredient and odorant, where it can contribute floral and green notes and may function as a mild fixative to extend scent duration. In cosmetics and personal care, it is employed as a fragrance component in lotions, creams, shampoos, and soaps. In household products, it is used as a scent additive in cleaners and detergents. In industrial manufacturing, it is often evaluated as a synthetic intermediate in fragrance chemistry and may serve as a co-solvent or blending component for aroma formulations. In coatings and inks, it may be incorporated as a fragrance additive to impart a desired odor profile without significantly affecting performance. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3097.69
    methanol 3605.11
    isopropanol 2582.7
    water 4.49
    ethyl acetate 1143.05
    n-propanol 2032.97
    acetone 2060.13
    n-butanol 1935.65
    acetonitrile 1431.22
    DMF 1790.7
    toluene 283.28
    isobutanol 1584.65
    1,4-dioxane 2069.4
    methyl acetate 877.63
    THF 2610.87
    2-butanone 1146.7
    n-pentanol 1239.3
    sec-butanol 1936.28
    n-hexane 269.62
    ethylene glycol 428.81
    NMP 1576.25
    cyclohexane 364.99
    DMSO 1672.62
    n-butyl acetate 1023.09
    n-octanol 674.25
    chloroform 3224.33
    n-propyl acetate 672.18
    acetic acid 3369.97
    dichloromethane 2146.97
    cyclohexanone 1949.32
    propylene glycol 836.16
    isopropyl acetate 690.26
    DMAc 1211.54
    2-ethoxyethanol 1017.32
    isopentanol 1469.15
    n-heptane 122.22
    ethyl formate 761.47
    1,2-dichloroethane 1143.21
    n-hexanol 1360.27
    2-methoxyethanol 1890.94
    isobutyl acetate 460.72
    tetrachloromethane 307.18
    n-pentyl acetate 541.68
    transcutol 3482.57
    n-heptanol 512.02
    ethylbenzene 253.54
    MIBK 576.82
    2-propoxyethanol 1339.8
    tert-butanol 2547.47
    MTBE 1167.17
    2-butoxyethanol 700.96
    propionic acid 1535.06
    o-xylene 245.06
    formic acid 736.78
    diethyl ether 980.29
    m-xylene 250.09
    p-xylene 381.02
    chlorobenzene 629.71
    dimethyl carbonate 229.6
    n-octane 51.6
    formamide 709.01
    cyclopentanone 1704.78
    2-pentanone 1018.47
    anisole 557.37
    cyclopentyl methyl ether 1023.45
    gamma-butyrolactone 1852.19
    1-methoxy-2-propanol 1381.41
    pyridine 1250.23
    3-pentanone 580.73
    furfural 1432.48
    n-dodecane 47.62
    diethylene glycol 871.19
    diisopropyl ether 302.78
    tert-amyl alcohol 1945.83
    acetylacetone 920.06
    n-hexadecane 52.22
    acetophenone 524.42
    methyl propionate 652.92
    isopentyl acetate 881.4
    trichloroethylene 2409.02
    n-nonanol 536.18
    cyclohexanol 1720.99
    benzyl alcohol 586.01
    2-ethylhexanol 677.99
    isooctanol 403.87
    dipropyl ether 554.28
    1,2-dichlorobenzene 572.97
    ethyl lactate 336.94
    propylene carbonate 1118.19
    n-methylformamide 917.2
    2-pentanol 1262.47
    n-pentane 184.59
    1-propoxy-2-propanol 1048.74
    1-methoxy-2-propyl acetate 691.91
    2-(2-methoxypropoxy) propanol 720.49
    mesitylene 176.38
    ε-caprolactone 1529.87
    p-cymene 190.62
    epichlorohydrin 1748.93
    1,1,1-trichloroethane 1295.04
    2-aminoethanol 984.19
    morpholine-4-carbaldehyde 1466.24
    sulfolane 1770.65
    2,2,4-trimethylpentane 100.1
    2-methyltetrahydrofuran 1947.57
    n-hexyl acetate 965.53
    isooctane 75.32
    2-(2-butoxyethoxy)ethanol 1033.53
    sec-butyl acetate 445.94
    tert-butyl acetate 711.09
    decalin 125.21
    glycerin 857.26
    diglyme 1430.31
    acrylic acid 1134.98
    isopropyl myristate 333.0
    n-butyric acid 2378.76
    acetyl acetate 681.14
    di(2-ethylhexyl) phthalate 310.09
    ethyl propionate 516.47
    nitromethane 2517.05
    1,2-diethoxyethane 886.99
    benzonitrile 796.26
    trioctyl phosphate 240.09
    1-bromopropane 804.67
    gamma-valerolactone 2014.7
    n-decanol 378.65
    triethyl phosphate 249.11
    4-methyl-2-pentanol 588.96
    propionitrile 1008.85
    vinylene carbonate 991.37
    1,1,2-trichlorotrifluoroethane 1367.42
    DMS 468.11
    cumene 204.64
    2-octanol 408.31
    2-hexanone 800.47
    octyl acetate 445.38
    limonene 346.91
    1,2-dimethoxyethane 1616.05
    ethyl orthosilicate 252.35
    tributyl phosphate 324.5
    diacetone alcohol 900.34
    N,N-dimethylaniline 373.48
    acrylonitrile 997.4
    aniline 596.55
    1,3-propanediol 1423.31
    bromobenzene 596.49
    dibromomethane 1594.02
    1,1,2,2-tetrachloroethane 2152.43
    2-methyl-cyclohexyl acetate 510.53
    tetrabutyl urea 382.28
    diisobutyl methanol 346.57
    2-phenylethanol 589.31
    styrene 315.31
    dioctyl adipate 481.3
    dimethyl sulfate 349.02
    ethyl butyrate 576.34
    methyl lactate 429.07
    butyl lactate 495.7
    diethyl carbonate 385.35
    propanediol butyl ether 890.94
    triethyl orthoformate 406.75
    p-tert-butyltoluene 186.73
    methyl 4-tert-butylbenzoate 500.99
    morpholine 2515.15
    tert-butylamine 1459.26
    n-dodecanol 280.09
    dimethoxymethane 782.87
    ethylene carbonate 863.5
    cyrene 535.56
    2-ethoxyethyl acetate 590.1
    2-ethylhexyl acetate 620.46
    1,2,4-trichlorobenzene 688.22
    4-methylpyridine 1212.05
    dibutyl ether 689.77
    2,6-dimethyl-4-heptanol 346.57
    DEF 1028.68
    dimethyl isosorbide 958.35
    tetrachloroethylene 1261.44
    eugenol 514.33
    triacetin 678.7
    span 80 803.72
    1,4-butanediol 533.39
    1,1-dichloroethane 1502.0
    2-methyl-1-pentanol 1050.43
    methyl formate 633.91
    2-methyl-1-butanol 1364.25
    n-decane 85.77
    butyronitrile 1351.31
    3,7-dimethyl-1-octanol 612.39
    1-chlorooctane 333.01
    1-chlorotetradecane 123.63
    n-nonane 86.26
    undecane 60.86
    tert-butylcyclohexane 129.61
    cyclooctane 78.14
    cyclopentanol 1618.87
    tetrahydropyran 2253.19
    tert-amyl methyl ether 750.87
    2,5,8-trioxanonane 1003.34
    1-hexene 742.24
    2-isopropoxyethanol 691.18
    2,2,2-trifluoroethanol 625.05
    methyl butyrate 816.93

    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