Pentyl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    56922-72-6

    Molecular formula
    C10H18O2

    SMILES
    CCCCCOC(=O)C=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 82.88%
    Herbal 70.51%
    Green 65.06%
    Apple 58.77%
    Floral 53.63%
    Chamomile 52.75%
    Sweet 49.73%
    Winey 39.76%
    Rose 36.39%
    Spicy 36.14%

     

    Flavor
    Fruity 58.55%
    Green 57.15%
    Sweet 40.36%
    Tropical 32.92%
    Apple 31.01%
    Herbal 30.61%
    Fruit 28.06%
    Berry 26.83%
    Spicy 25.85%
    Fatty 24.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.69 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 74.3 ˚C est.

  • Synonyms

    • Pentyl 3-methyl-2-butenoate
    • 56922-72-6
    • 2-Butenoic acid, 3-methyl-, pentyl ester
    • EINECS 260-436-4
    • 3-Methyl-2-butenoic acid, pentyl ester
    • AI3-32915
    • DTXSID00205472
    • NSC 61854
    • RefChem:171508
    • DTXCID00127963
    • 260-436-4
    • NMUKAHSPJUKENF-UHFFFAOYSA-N
    • pentyl 3-methylbut-2-enoate
    • NSC-61854
    • NSC61854
    • S6VYN39TVE
    • Amyl beta,beta-dimethylacrylate
    • Pentyl 3-methyl-2-butenoate #
    • DB-266624
    • NS00033603
    • 56922-72-6

  • Applications

    Pentyl 3-methyl-2-butenoate is used primarily as a fragrance ingredient in perfumery, often providing fruity and green notes; it is commonly evaluated as a starting material or intermediate for the synthesis of other fragrance and flavor compounds, subject to local regulations and formulation limits. It may also be used in cosmetics and personal care products as a fragrance component and in household products such as cleaners and air fresheners to impart scent, subject to local regulations and formulation limits. In industrial manufacturing, it can serve as an intermediate for the preparation of specialty fragrance-related chemicals and intermediates, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3076.39
    methanol 3275.34
    isopropanol 2871.27
    water 0.88
    ethyl acetate 1481.12
    n-propanol 2545.46
    acetone 3077.06
    n-butanol 2500.44
    acetonitrile 1656.22
    DMF 3241.57
    toluene 642.45
    isobutanol 2205.74
    1,4-dioxane 2456.89
    methyl acetate 1275.3
    THF 3796.26
    2-butanone 1982.09
    n-pentanol 1630.57
    sec-butanol 2571.06
    n-hexane 813.51
    ethylene glycol 431.17
    NMP 2438.08
    cyclohexane 891.78
    DMSO 2482.83
    n-butyl acetate 1629.81
    n-octanol 833.46
    chloroform 4887.39
    n-propyl acetate 978.74
    acetic acid 2934.44
    dichloromethane 3283.24
    cyclohexanone 3256.98
    propylene glycol 858.49
    isopropyl acetate 918.94
    DMAc 1742.98
    2-ethoxyethanol 1103.55
    isopentanol 2020.67
    n-heptane 265.82
    ethyl formate 1002.1
    1,2-dichloroethane 2404.2
    n-hexanol 2074.37
    2-methoxyethanol 2167.01
    isobutyl acetate 664.77
    tetrachloromethane 627.62
    n-pentyl acetate 773.28
    transcutol 3551.2
    n-heptanol 714.37
    ethylbenzene 467.37
    MIBK 982.63
    2-propoxyethanol 1826.8
    tert-butanol 3234.01
    MTBE 1969.55
    2-butoxyethanol 883.36
    propionic acid 1730.71
    o-xylene 447.96
    formic acid 593.91
    diethyl ether 1666.07
    m-xylene 488.47
    p-xylene 637.04
    chlorobenzene 1172.03
    dimethyl carbonate 361.19
    n-octane 107.97
    formamide 642.71
    cyclopentanone 2854.01
    2-pentanone 1704.79
    anisole 780.6
    cyclopentyl methyl ether 1779.06
    gamma-butyrolactone 2660.78
    1-methoxy-2-propanol 1766.28
    pyridine 2039.37
    3-pentanone 1089.81
    furfural 1908.88
    n-dodecane 76.57
    diethylene glycol 1045.58
    diisopropyl ether 538.19
    tert-amyl alcohol 2590.0
    acetylacetone 1388.38
    n-hexadecane 87.84
    acetophenone 730.15
    methyl propionate 1016.55
    isopentyl acetate 1403.12
    trichloroethylene 4368.41
    n-nonanol 675.49
    cyclohexanol 2370.6
    benzyl alcohol 714.74
    2-ethylhexanol 1041.37
    isooctanol 567.58
    dipropyl ether 920.2
    1,2-dichlorobenzene 1025.42
    ethyl lactate 447.16
    propylene carbonate 1542.09
    n-methylformamide 1293.22
    2-pentanol 1903.55
    n-pentane 497.78
    1-propoxy-2-propanol 1497.28
    1-methoxy-2-propyl acetate 987.93
    2-(2-methoxypropoxy) propanol 892.41
    mesitylene 363.62
    ε-caprolactone 2148.42
    p-cymene 328.96
    epichlorohydrin 2706.81
    1,1,1-trichloroethane 2576.84
    2-aminoethanol 1031.27
    morpholine-4-carbaldehyde 1863.59
    sulfolane 2941.86
    2,2,4-trimethylpentane 193.35
    2-methyltetrahydrofuran 2790.23
    n-hexyl acetate 1321.01
    isooctane 158.04
    2-(2-butoxyethoxy)ethanol 1230.03
    sec-butyl acetate 679.96
    tert-butyl acetate 1045.58
    decalin 283.79
    glycerin 817.14
    diglyme 1838.54
    acrylic acid 1351.06
    isopropyl myristate 454.92
    n-butyric acid 2680.81
    acetyl acetate 833.99
    di(2-ethylhexyl) phthalate 406.31
    ethyl propionate 763.47
    nitromethane 2626.98
    1,2-diethoxyethane 1153.17
    benzonitrile 1073.57
    trioctyl phosphate 320.62
    1-bromopropane 1845.43
    gamma-valerolactone 2855.06
    n-decanol 479.91
    triethyl phosphate 345.17
    4-methyl-2-pentanol 827.65
    propionitrile 1526.14
    vinylene carbonate 1290.76
    1,1,2-trichlorotrifluoroethane 2104.61
    DMS 669.12
    cumene 344.41
    2-octanol 561.23
    2-hexanone 1278.47
    octyl acetate 613.27
    limonene 590.16
    1,2-dimethoxyethane 2016.93
    ethyl orthosilicate 347.55
    tributyl phosphate 411.47
    diacetone alcohol 1253.2
    N,N-dimethylaniline 569.85
    acrylonitrile 1445.98
    aniline 925.37
    1,3-propanediol 1537.82
    bromobenzene 1225.76
    dibromomethane 2645.41
    1,1,2,2-tetrachloroethane 4104.44
    2-methyl-cyclohexyl acetate 704.02
    tetrabutyl urea 536.46
    diisobutyl methanol 553.01
    2-phenylethanol 849.48
    styrene 582.67
    dioctyl adipate 589.15
    dimethyl sulfate 570.86
    ethyl butyrate 807.25
    methyl lactate 593.14
    butyl lactate 709.45
    diethyl carbonate 520.16
    propanediol butyl ether 1113.1
    triethyl orthoformate 539.96
    p-tert-butyltoluene 320.28
    methyl 4-tert-butylbenzoate 669.05
    morpholine 3380.66
    tert-butylamine 2092.43
    n-dodecanol 355.88
    dimethoxymethane 1198.83
    ethylene carbonate 1178.11
    cyrene 650.51
    2-ethoxyethyl acetate 788.62
    2-ethylhexyl acetate 1001.5
    1,2,4-trichlorobenzene 1167.42
    4-methylpyridine 1962.11
    dibutyl ether 973.78
    2,6-dimethyl-4-heptanol 553.01
    DEF 1686.91
    dimethyl isosorbide 1227.2
    tetrachloroethylene 2405.32
    eugenol 704.29
    triacetin 811.48
    span 80 979.21
    1,4-butanediol 582.2
    1,1-dichloroethane 2847.07
    2-methyl-1-pentanol 1393.32
    methyl formate 896.29
    2-methyl-1-butanol 1855.47
    n-decane 144.11
    butyronitrile 1990.34
    3,7-dimethyl-1-octanol 814.56
    1-chlorooctane 565.41
    1-chlorotetradecane 210.19
    n-nonane 155.74
    undecane 101.03
    tert-butylcyclohexane 273.57
    cyclooctane 218.04
    cyclopentanol 2240.4
    tetrahydropyran 3443.91
    tert-amyl methyl ether 1305.99
    2,5,8-trioxanonane 1214.4
    1-hexene 1750.95
    2-isopropoxyethanol 822.73
    2,2,2-trifluoroethanol 622.33
    methyl butyrate 1221.59

    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