4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester

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  • Identifiers

    CAS number
    20962-70-3

    Molecular formula
    C10H16O3

    SMILES
    CCOC(=O)C(CC(=C)C)C(=O)C

  • Odor profile

    Fragrance
    Fruity 92.67%
    Green 62.8%
    Floral 53.01%
    Apple 49.87%
    Herbal 48.75%
    Sweet 45.43%
    Winey 42.95%
    Tropical 38.8%
    Berry 38.77%
    Caramellic 38.65%

     

    Flavor
    Fruity 72.58%
    Berry 34.03%
    Tropical 23.42%
    Grape 23.08%
    Dried berry 21.28%
    Sweet 20.83%
    Toffee 20.82%
    Molasses 20.46%
    Light 20.32%
    Marshmallow 19.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.13 (weak base)

    Molecular weight
    184.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    222°C

    Flash point

    • 90.92 ˚C est.

  • Synonyms

    • ethyl 2-acetyl-4-methylpent-4-enoate
    • 20962-70-3
    • 4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
    • NSC 29893
    • NSC29893
    • Ethyl 2-acetyl-4-methyl-4-pentenoate
    • ethyl-2-acetyl-4-methyl-4-pentenoate
    • SCHEMBL4151249
    • DTXSID1051482
    • NSC-29893
    • DA-34368
    • 4-Pentenoic acid,2-acetyl-4-methyl-,ethyl ester

  • Applications

    4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester (CAS number: 20962-70-3) is typically used as an intermediate in organic synthesis and as a reactive monomer/co-monomer or plasticizer in specialty polymers, coatings, and adhesives formulations. It may serve as a fragrance/flavor research ingredient or odorant component in perfumery and flavor applications, and can act as a building block for pharmaceutical or agrochemical syntheses. In industrial manufacturing, it can function as a processing solvent or reaction intermediate, with applications governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 543.54
    methanol 739.43
    isopropanol 624.0
    water 4.04
    ethyl acetate 146.32
    n-propanol 485.87
    acetone 316.71
    n-butanol 459.21
    acetonitrile 157.2
    DMF 679.97
    toluene 140.27
    isobutanol 382.35
    1,4-dioxane 555.6
    methyl acetate 211.13
    THF 701.01
    2-butanone 273.11
    n-pentanol 322.12
    sec-butanol 500.8
    n-hexane 33.28
    ethylene glycol 175.65
    NMP 506.91
    cyclohexane 53.7
    DMSO 359.81
    n-butyl acetate 119.87
    n-octanol 161.65
    chloroform 598.58
    n-propyl acetate 94.42
    acetic acid 287.96
    dichloromethane 363.98
    cyclohexanone 400.8
    propylene glycol 285.22
    isopropyl acetate 111.16
    DMAc 663.78
    2-ethoxyethanol 300.0
    isopentanol 366.45
    n-heptane 14.89
    ethyl formate 171.32
    1,2-dichloroethane 220.22
    n-hexanol 355.4
    2-methoxyethanol 583.61
    isobutyl acetate 78.48
    tetrachloromethane 75.04
    n-pentyl acetate 92.9
    transcutol 357.74
    n-heptanol 130.84
    ethylbenzene 110.74
    MIBK 154.47
    2-propoxyethanol 397.41
    tert-butanol 649.0
    MTBE 284.52
    2-butoxyethanol 177.51
    propionic acid 247.48
    o-xylene 118.14
    formic acid 122.85
    diethyl ether 189.11
    m-xylene 114.96
    p-xylene 140.58
    chlorobenzene 164.53
    dimethyl carbonate 76.47
    n-octane 10.4
    formamide 104.49
    cyclopentanone 396.61
    2-pentanone 205.57
    anisole 192.96
    cyclopentyl methyl ether 265.1
    gamma-butyrolactone 344.43
    1-methoxy-2-propanol 440.03
    pyridine 284.18
    3-pentanone 141.58
    furfural 346.04
    n-dodecane 12.83
    diethylene glycol 331.95
    diisopropyl ether 57.29
    tert-amyl alcohol 531.11
    acetylacetone 193.57
    n-hexadecane 14.18
    acetophenone 167.13
    methyl propionate 150.41
    isopentyl acetate 131.46
    trichloroethylene 410.09
    n-nonanol 134.66
    cyclohexanol 402.58
    benzyl alcohol 211.52
    2-ethylhexanol 148.83
    isooctanol 103.55
    dipropyl ether 82.44
    1,2-dichlorobenzene 145.72
    ethyl lactate 104.19
    propylene carbonate 224.75
    n-methylformamide 241.44
    2-pentanol 290.53
    n-pentane 33.6
    1-propoxy-2-propanol 241.57
    1-methoxy-2-propyl acetate 148.97
    2-(2-methoxypropoxy) propanol 195.41
    mesitylene 73.52
    ε-caprolactone 317.0
    p-cymene 62.93
    epichlorohydrin 390.81
    1,1,1-trichloroethane 257.69
    2-aminoethanol 296.69
    morpholine-4-carbaldehyde 484.75
    sulfolane 408.13
    2,2,4-trimethylpentane 24.52
    2-methyltetrahydrofuran 461.61
    n-hexyl acetate 173.83
    isooctane 16.88
    2-(2-butoxyethoxy)ethanol 226.43
    sec-butyl acetate 82.66
    tert-butyl acetate 141.56
    decalin 34.11
    glycerin 300.08
    diglyme 322.29
    acrylic acid 207.81
    isopropyl myristate 71.89
    n-butyric acid 300.43
    acetyl acetate 101.88
    di(2-ethylhexyl) phthalate 93.32
    ethyl propionate 94.84
    nitromethane 265.29
    1,2-diethoxyethane 125.39
    benzonitrile 190.23
    trioctyl phosphate 69.3
    1-bromopropane 185.71
    gamma-valerolactone 484.21
    n-decanol 99.66
    triethyl phosphate 69.24
    4-methyl-2-pentanol 168.29
    propionitrile 193.97
    vinylene carbonate 207.76
    1,1,2-trichlorotrifluoroethane 355.97
    DMS 114.99
    cumene 80.95
    2-octanol 105.48
    2-hexanone 156.68
    octyl acetate 98.01
    limonene 90.9
    1,2-dimethoxyethane 437.58
    ethyl orthosilicate 66.77
    tributyl phosphate 73.63
    diacetone alcohol 243.59
    N,N-dimethylaniline 151.54
    acrylonitrile 200.25
    aniline 192.24
    1,3-propanediol 399.8
    bromobenzene 153.24
    dibromomethane 278.66
    1,1,2,2-tetrachloroethane 414.36
    2-methyl-cyclohexyl acetate 113.64
    tetrabutyl urea 111.07
    diisobutyl methanol 81.06
    2-phenylethanol 188.88
    styrene 120.4
    dioctyl adipate 100.07
    dimethyl sulfate 134.06
    ethyl butyrate 88.61
    methyl lactate 139.21
    butyl lactate 108.82
    diethyl carbonate 73.08
    propanediol butyl ether 219.07
    triethyl orthoformate 76.17
    p-tert-butyltoluene 61.75
    methyl 4-tert-butylbenzoate 154.65
    morpholine 634.21
    tert-butylamine 345.99
    n-dodecanol 75.95
    dimethoxymethane 292.77
    ethylene carbonate 171.71
    cyrene 206.32
    2-ethoxyethyl acetate 115.72
    2-ethylhexyl acetate 99.59
    1,2,4-trichlorobenzene 189.06
    4-methylpyridine 352.58
    dibutyl ether 90.68
    2,6-dimethyl-4-heptanol 81.06
    DEF 241.93
    dimethyl isosorbide 272.02
    tetrachloroethylene 237.43
    eugenol 166.94
    triacetin 131.68
    span 80 186.62
    1,4-butanediol 203.04
    1,1-dichloroethane 284.48
    2-methyl-1-pentanol 281.61
    methyl formate 192.72
    2-methyl-1-butanol 353.72
    n-decane 19.16
    butyronitrile 248.4
    3,7-dimethyl-1-octanol 144.37
    1-chlorooctane 77.87
    1-chlorotetradecane 35.12
    n-nonane 18.12
    undecane 15.26
    tert-butylcyclohexane 34.96
    cyclooctane 16.18
    cyclopentanol 423.46
    tetrahydropyran 484.77
    tert-amyl methyl ether 220.84
    2,5,8-trioxanonane 247.38
    1-hexene 119.15
    2-isopropoxyethanol 213.3
    2,2,2-trifluoroethanol 101.12
    methyl butyrate 147.76

    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