2-Pentenoic acid butyl ester

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  • Identifiers

    CAS number
    79947-84-5

    Molecular formula
    C9H16O2

    SMILES
    CCCCOC(=O)/C=C/CC

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  • Odor profile

    Fragrance
    Fruity 95.89%
    Green 76.29%
    Apple 70.58%
    Pineapple 59.32%
    Tropical 55.38%
    Banana 46.86%
    Sweet 43.16%
    Pear 42.92%
    Winey 42.73%
    Fresh 42.53%

     

    Flavor
    Fruity 68.13%
    Green 45.57%
    Pineapple 32.32%
    Apple 31.89%
    Tropical 30.94%
    Fatty 27.74%
    Sweet 26.36%
    Berry 24.94%
    Fruit 24.34%
    Cheese 23.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.05 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 68.0 ˚C est.

  • Synonyms

    • 2-Pentenoic acid butyl ester
    • 79947-84-5
    • SCHEMBL690840
    • SCHEMBL4919981
    • 79947-84-5

  • Applications

    2-Pentenoic acid butyl ester (CAS 79947-84-5) serves primarily as a building block and monomer for specialty polymers and coatings, where it can participate as a comonomer for unsaturated polyesters or as a reactive unit in coating formulations to impart flexibility and crosslinking potential. It can also act as a processing helper in some formulations, functioning as a viscosity modifier or processing aid to adjust viscosity in coatings and inks. In fragrance and cosmetics contexts, the ester is encountered as a fragrance intermediate or odorant precursor, enabling synthesis of additional aroma compounds. Additionally, it can function as an industrial chemical intermediate in the preparation of functional derivatives for specialty chemicals, subject to process conditions and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3094.09
    methanol 3360.36
    isopropanol 2302.82
    water 0.61
    ethyl acetate 1452.93
    n-propanol 2141.56
    acetone 2593.35
    n-butanol 2160.04
    acetonitrile 1643.83
    DMF 3988.02
    toluene 776.86
    isobutanol 1792.11
    1,4-dioxane 2170.83
    methyl acetate 1295.32
    THF 2733.04
    2-butanone 1703.83
    n-pentanol 1427.02
    sec-butanol 2088.64
    n-hexane 454.48
    ethylene glycol 349.67
    NMP 2333.5
    cyclohexane 723.59
    DMSO 2749.3
    n-butyl acetate 1660.94
    n-octanol 695.9
    chloroform 3941.07
    n-propyl acetate 972.29
    acetic acid 2325.41
    dichloromethane 3436.29
    cyclohexanone 2619.33
    propylene glycol 607.87
    isopropyl acetate 876.11
    DMAc 1998.0
    2-ethoxyethanol 1065.41
    isopentanol 1684.5
    n-heptane 204.32
    ethyl formate 1062.32
    1,2-dichloroethane 2474.06
    n-hexanol 1636.66
    2-methoxyethanol 2066.14
    isobutyl acetate 572.78
    tetrachloromethane 529.85
    n-pentyl acetate 802.62
    transcutol 3352.16
    n-heptanol 580.72
    ethylbenzene 495.79
    MIBK 801.34
    2-propoxyethanol 1589.55
    tert-butanol 2403.81
    MTBE 1479.09
    2-butoxyethanol 806.0
    propionic acid 1421.51
    o-xylene 449.49
    formic acid 502.57
    diethyl ether 1561.51
    m-xylene 470.37
    p-xylene 620.9
    chlorobenzene 1300.96
    dimethyl carbonate 387.29
    n-octane 91.86
    formamide 660.02
    cyclopentanone 2273.37
    2-pentanone 1464.4
    anisole 837.92
    cyclopentyl methyl ether 1320.33
    gamma-butyrolactone 2269.82
    1-methoxy-2-propanol 1520.73
    pyridine 2515.88
    3-pentanone 930.44
    furfural 1962.09
    n-dodecane 74.53
    diethylene glycol 971.84
    diisopropyl ether 406.7
    tert-amyl alcohol 1935.22
    acetylacetone 1284.38
    n-hexadecane 85.6
    acetophenone 795.08
    methyl propionate 1030.08
    isopentyl acetate 1339.23
    trichloroethylene 4289.14
    n-nonanol 561.83
    cyclohexanol 1956.15
    benzyl alcohol 799.48
    2-ethylhexanol 895.75
    isooctanol 462.29
    dipropyl ether 787.31
    1,2-dichlorobenzene 1084.61
    ethyl lactate 394.95
    propylene carbonate 1355.29
    n-methylformamide 1461.96
    2-pentanol 1481.92
    n-pentane 343.98
    1-propoxy-2-propanol 1237.06
    1-methoxy-2-propyl acetate 942.0
    2-(2-methoxypropoxy) propanol 762.38
    mesitylene 320.33
    ε-caprolactone 2006.45
    p-cymene 321.49
    epichlorohydrin 2639.05
    1,1,1-trichloroethane 2120.3
    2-aminoethanol 829.43
    morpholine-4-carbaldehyde 1797.06
    sulfolane 2513.75
    2,2,4-trimethylpentane 142.64
    2-methyltetrahydrofuran 2232.11
    n-hexyl acetate 1179.01
    isooctane 120.52
    2-(2-butoxyethoxy)ethanol 1085.94
    sec-butyl acetate 617.99
    tert-butyl acetate 850.81
    decalin 236.8
    glycerin 623.89
    diglyme 1833.93
    acrylic acid 1140.3
    isopropyl myristate 417.83
    n-butyric acid 2300.91
    acetyl acetate 847.74
    di(2-ethylhexyl) phthalate 375.65
    ethyl propionate 763.15
    nitromethane 2406.32
    1,2-diethoxyethane 1197.91
    benzonitrile 1275.53
    trioctyl phosphate 279.76
    1-bromopropane 1807.46
    gamma-valerolactone 2464.41
    n-decanol 393.97
    triethyl phosphate 341.11
    4-methyl-2-pentanol 674.58
    propionitrile 1526.87
    vinylene carbonate 1287.61
    1,1,2-trichlorotrifluoroethane 1737.57
    DMS 642.31
    cumene 320.18
    2-octanol 473.42
    2-hexanone 1078.14
    octyl acetate 541.56
    limonene 556.39
    1,2-dimethoxyethane 1981.36
    ethyl orthosilicate 330.44
    tributyl phosphate 367.63
    diacetone alcohol 960.62
    N,N-dimethylaniline 583.43
    acrylonitrile 1674.46
    aniline 1052.17
    1,3-propanediol 1338.24
    bromobenzene 1405.11
    dibromomethane 2619.12
    1,1,2,2-tetrachloroethane 3530.39
    2-methyl-cyclohexyl acetate 619.84
    tetrabutyl urea 499.07
    diisobutyl methanol 447.85
    2-phenylethanol 845.2
    styrene 712.81
    dioctyl adipate 572.0
    dimethyl sulfate 552.22
    ethyl butyrate 854.8
    methyl lactate 523.84
    butyl lactate 622.85
    diethyl carbonate 563.36
    propanediol butyl ether 891.35
    triethyl orthoformate 540.56
    p-tert-butyltoluene 302.81
    methyl 4-tert-butylbenzoate 619.59
    morpholine 3056.06
    tert-butylamine 1631.39
    n-dodecanol 300.01
    dimethoxymethane 1288.56
    ethylene carbonate 1069.28
    cyrene 541.53
    2-ethoxyethyl acetate 834.93
    2-ethylhexyl acetate 966.25
    1,2,4-trichlorobenzene 1150.26
    4-methylpyridine 2430.87
    dibutyl ether 806.43
    2,6-dimethyl-4-heptanol 447.85
    DEF 1854.57
    dimethyl isosorbide 1029.68
    tetrachloroethylene 2157.03
    eugenol 698.22
    triacetin 741.26
    span 80 846.2
    1,4-butanediol 541.2
    1,1-dichloroethane 2563.13
    2-methyl-1-pentanol 1173.49
    methyl formate 917.38
    2-methyl-1-butanol 1649.8
    n-decane 126.68
    butyronitrile 2055.27
    3,7-dimethyl-1-octanol 657.86
    1-chlorooctane 478.88
    1-chlorotetradecane 183.65
    n-nonane 132.46
    undecane 93.0
    tert-butylcyclohexane 207.37
    cyclooctane 165.1
    cyclopentanol 1770.11
    tetrahydropyran 2822.35
    tert-amyl methyl ether 1002.37
    2,5,8-trioxanonane 1220.47
    1-hexene 1267.92
    2-isopropoxyethanol 760.36
    2,2,2-trifluoroethanol 443.98
    methyl butyrate 1242.34

    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