Butanoic acid, 3-methyl-2-buten-1-yl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    71820-56-9

    Molecular formula
    C9H16O2

    SMILES
    CCCC(=O)OCC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.77%
    Green 78.04%
    Apple 72.01%
    Pineapple 63.57%
    Tropical 54.29%
    Sweet 53.06%
    Banana 50.67%
    Ripe 44.08%
    Winey 41.85%
    Ethereal 40.74%

     

    Flavor
    Fruity 89.05%
    Sweet 61.37%
    Apple 58.81%
    Pineapple 52.81%
    Green 50.0%
    Banana 45.6%
    Fruit 43.79%
    Berry 40.49%
    Tropical 40.43%
    Pear 38.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    9.11 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    194°C

    Flash point

    • 68.55 ˚C est.

  • Synonyms

    • 71820-56-9
    • Butanoic acid, 3-methyl-2-butenyl ester
    • Butanoic acid, 3-methyl-2-buten-1-yl ester
    • RefChem:571440
    • 615-538-7
    • Prenyl butyrate
    • 3-methylbut-2-enyl butanoate
    • 3-METHYLBUT-2-EN-1-YL BUTANOATE
    • 3-methyl-2-butenyl butyrate
    • SCHEMBL1273993
    • DTXSID5072434
    • Butanoic acid, 3-methylbut-2-enyl ester
    • NS00037290
    • 71820-56-9

  • Applications

    Butanoic acid, 3-methyl-2-buten-1-yl ester (CAS 71820-56-9) is primarily used as an aroma compound and flavor ingredient in commercial fragrance and flavor applications; it is commonly evaluated as a fragrance ingredient and as an intermediate for the synthesis of fragrance and flavor systems in industrial manufacturing; in cosmetics and personal care it may appear as a fragrance component; in household products such as cleaners and detergents it may be used as a fragrance additive; and it can be encountered in coatings or inks formulations where scented materials are desirable.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2235.14
    methanol 2156.28
    isopropanol 2217.45
    water 3.37
    ethyl acetate 1120.16
    n-propanol 1622.91
    acetone 1978.02
    n-butanol 1585.28
    acetonitrile 1410.3
    DMF 1585.31
    toluene 351.77
    isobutanol 1357.74
    1,4-dioxane 2124.27
    methyl acetate 896.91
    THF 2612.74
    2-butanone 1127.57
    n-pentanol 994.64
    sec-butanol 1787.24
    n-hexane 407.88
    ethylene glycol 311.23
    NMP 1578.81
    cyclohexane 565.15
    DMSO 1406.02
    n-butyl acetate 907.71
    n-octanol 674.93
    chloroform 3988.41
    n-propyl acetate 631.03
    acetic acid 2739.73
    dichloromethane 2544.2
    cyclohexanone 1866.48
    propylene glycol 686.07
    isopropyl acetate 665.98
    DMAc 1157.48
    2-ethoxyethanol 841.16
    isopentanol 1262.06
    n-heptane 170.33
    ethyl formate 664.87
    1,2-dichloroethane 1333.45
    n-hexanol 1137.58
    2-methoxyethanol 1515.24
    isobutyl acetate 420.64
    tetrachloromethane 499.09
    n-pentyl acetate 557.09
    transcutol 2837.14
    n-heptanol 517.1
    ethylbenzene 306.96
    MIBK 551.1
    2-propoxyethanol 1122.68
    tert-butanol 2548.33
    MTBE 1322.55
    2-butoxyethanol 658.02
    propionic acid 1369.02
    o-xylene 300.29
    formic acid 522.17
    diethyl ether 1050.52
    m-xylene 299.83
    p-xylene 471.33
    chlorobenzene 745.84
    dimethyl carbonate 248.41
    n-octane 75.19
    formamide 606.7
    cyclopentanone 1807.09
    2-pentanone 941.78
    anisole 583.08
    cyclopentyl methyl ether 1040.74
    gamma-butyrolactone 1868.88
    1-methoxy-2-propanol 1165.15
    pyridine 1370.52
    3-pentanone 626.61
    furfural 1341.46
    n-dodecane 64.82
    diethylene glycol 717.17
    diisopropyl ether 345.65
    tert-amyl alcohol 1954.15
    acetylacetone 915.82
    n-hexadecane 71.36
    acetophenone 531.53
    methyl propionate 672.39
    isopentyl acetate 810.74
    trichloroethylene 2831.58
    n-nonanol 552.38
    cyclohexanol 1617.9
    benzyl alcohol 536.4
    2-ethylhexanol 651.06
    isooctanol 415.98
    dipropyl ether 572.75
    1,2-dichlorobenzene 674.01
    ethyl lactate 319.76
    propylene carbonate 1115.94
    n-methylformamide 766.13
    2-pentanol 1190.83
    n-pentane 276.1
    1-propoxy-2-propanol 899.58
    1-methoxy-2-propyl acetate 634.86
    2-(2-methoxypropoxy) propanol 690.53
    mesitylene 222.21
    ε-caprolactone 1482.95
    p-cymene 223.19
    epichlorohydrin 1779.13
    1,1,1-trichloroethane 1804.8
    2-aminoethanol 751.95
    morpholine-4-carbaldehyde 1354.69
    sulfolane 1862.71
    2,2,4-trimethylpentane 138.08
    2-methyltetrahydrofuran 2048.45
    n-hexyl acetate 968.46
    isooctane 99.33
    2-(2-butoxyethoxy)ethanol 949.82
    sec-butyl acetate 429.56
    tert-butyl acetate 702.77
    decalin 187.56
    glycerin 673.29
    diglyme 1310.48
    acrylic acid 1012.65
    isopropyl myristate 354.2
    n-butyric acid 2034.47
    acetyl acetate 706.65
    di(2-ethylhexyl) phthalate 320.09
    ethyl propionate 517.91
    nitromethane 2171.76
    1,2-diethoxyethane 828.0
    benzonitrile 796.82
    trioctyl phosphate 246.72
    1-bromopropane 992.95
    gamma-valerolactone 1915.94
    n-decanol 383.04
    triethyl phosphate 267.74
    4-methyl-2-pentanol 564.86
    propionitrile 949.44
    vinylene carbonate 968.7
    1,1,2-trichlorotrifluoroethane 1425.66
    DMS 501.21
    cumene 245.59
    2-octanol 433.09
    2-hexanone 730.76
    octyl acetate 461.57
    limonene 393.96
    1,2-dimethoxyethane 1362.1
    ethyl orthosilicate 272.35
    tributyl phosphate 322.22
    diacetone alcohol 860.13
    N,N-dimethylaniline 409.18
    acrylonitrile 954.16
    aniline 659.05
    1,3-propanediol 1120.21
    bromobenzene 758.76
    dibromomethane 1954.14
    1,1,2,2-tetrachloroethane 2652.57
    2-methyl-cyclohexyl acetate 513.18
    tetrabutyl urea 370.34
    diisobutyl methanol 359.82
    2-phenylethanol 557.76
    styrene 380.52
    dioctyl adipate 490.31
    dimethyl sulfate 380.19
    ethyl butyrate 565.27
    methyl lactate 410.12
    butyl lactate 469.73
    diethyl carbonate 390.78
    propanediol butyl ether 816.86
    triethyl orthoformate 406.5
    p-tert-butyltoluene 222.52
    methyl 4-tert-butylbenzoate 533.74
    morpholine 2503.11
    tert-butylamine 1654.28
    n-dodecanol 293.27
    dimethoxymethane 700.75
    ethylene carbonate 854.88
    cyrene 519.3
    2-ethoxyethyl acetate 583.36
    2-ethylhexyl acetate 602.77
    1,2,4-trichlorobenzene 811.99
    4-methylpyridine 1303.31
    dibutyl ether 690.32
    2,6-dimethyl-4-heptanol 359.82
    DEF 1003.65
    dimethyl isosorbide 942.55
    tetrachloroethylene 1547.44
    eugenol 527.12
    triacetin 695.5
    span 80 800.75
    1,4-butanediol 410.35
    1,1-dichloroethane 1852.27
    2-methyl-1-pentanol 872.24
    methyl formate 553.29
    2-methyl-1-butanol 1200.55
    n-decane 112.67
    butyronitrile 1268.67
    3,7-dimethyl-1-octanol 596.88
    1-chlorooctane 393.5
    1-chlorotetradecane 152.28
    n-nonane 114.78
    undecane 81.72
    tert-butylcyclohexane 180.23
    cyclooctane 127.18
    cyclopentanol 1552.47
    tetrahydropyran 2246.62
    tert-amyl methyl ether 831.58
    2,5,8-trioxanonane 939.01
    1-hexene 857.69
    2-isopropoxyethanol 607.32
    2,2,2-trifluoroethanol 585.52
    methyl butyrate 780.42

    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