Ethyl 2-methyl-3,4-pentadienoate

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  • Identifiers

    CAS number
    60523-21-9

    Molecular formula
    C8H12O2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.66%
    Green 82.14%
    Sweet 67.78%
    Tropical 64.03%
    Pineapple 58.11%
    Apple 57.52%
    Fresh 43.61%
    Berry 41.41%
    Pungent 40.8%
    Rummy 38.91%

     

    Flavor
    Fruity 64.45%
    Floral 24.72%
    Pungent 24.43%
    Berry 24.07%
    Tropical 22.67%
    Dried berry 19.41%
    Strawberry 19.09%
    Cucumber skin 19.09%
    Roquefort cheese 19.02%
    Rummy 18.96%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.08 (neutral)

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    160°C

    Flash point

    • 48.67 ˚C est.

  • Synonyms

    • Ethyl 2-methyl-3,4-pentadienoate
    • 60523-21-9
    • Ethyl 2-methylpenta-3,4-dienoate
    • berry pentadienoate
    • FEMA 3678
    • 3,4-Pentadienoic acid, 2-methyl-, ethyl ester
    • FEMA No. 3678
    • 2-Methyl-3,4-pentadienoic acid, ethyl ester
    • BRN 1926000
    • UNII-ZBL6PWV9J9
    • ZBL6PWV9J9
    • EINECS 262-278-1
    • DTXSID30866813
    • ETHYL 2-METHYL-3,4-PENTADIENOATE [FHFI]
    • (+/-)-ETHYL 2-METHYL-3,4-PENTADIENOATE
    • SCHEMBL1532567
    • DTXCID80815053
    • CHEBI:195726
    • LMFA07010858
    • AKOS006272121
    • ETHYL-2-METHYL-3,4-PENTADIENOATE
    • DB-053638
    • NS00055033
    • 3,4-Pentadienoic acid,2-methyl-,ethyl ester
    • EN300-7461220
    • Q27295278

  • Applications

    Ethyl 2-methyl-3,4-pentadienoate (CAS 60523-21-9) is primarily used as an intermediate in organic synthesis and as a building block for specialty chemicals. In industrial manufacturing, it can act as a monomer or comonomer in polymer formulations for coatings, inks, and adhesives, enabling crosslinking and property tuning via its conjugated diene structure. It may function as a reactive solvent or plasticizer in formulated systems, helping adjust viscosity and processability. In fragrance chemistry, the ester can be considered a precursor to aroma compounds or used in aroma synthesis under controlled conditions. It is also evaluated as a precursor for pharmaceutical or agrochemical synthesis in research settings, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 740.82
    methanol 1160.12
    isopropanol 601.61
    water 4.09
    ethyl acetate 590.29
    n-propanol 647.03
    acetone 684.21
    n-butanol 675.71
    acetonitrile 720.75
    DMF 952.14
    toluene 383.49
    isobutanol 569.49
    1,4-dioxane 1054.54
    methyl acetate 623.15
    THF 972.35
    2-butanone 715.9
    n-pentanol 631.09
    sec-butanol 676.47
    n-hexane 244.03
    ethylene glycol 166.58
    NMP 970.53
    cyclohexane 255.02
    DMSO 676.24
    n-butyl acetate 566.19
    n-octanol 359.37
    chloroform 1705.33
    n-propyl acetate 480.49
    acetic acid 736.97
    dichloromethane 1545.98
    cyclohexanone 938.05
    propylene glycol 181.93
    isopropyl acetate 363.67
    DMAc 1026.62
    2-ethoxyethanol 687.2
    isopentanol 621.15
    n-heptane 109.74
    ethyl formate 451.97
    1,2-dichloroethane 906.81
    n-hexanol 624.45
    2-methoxyethanol 864.13
    isobutyl acetate 298.69
    tetrachloromethane 376.19
    n-pentyl acetate 363.63
    transcutol 1250.94
    n-heptanol 281.71
    ethylbenzene 355.35
    MIBK 377.54
    2-propoxyethanol 735.32
    tert-butanol 826.13
    MTBE 775.25
    2-butoxyethanol 385.96
    propionic acid 517.84
    o-xylene 325.55
    formic acid 274.92
    diethyl ether 742.02
    m-xylene 297.73
    p-xylene 470.75
    chlorobenzene 574.82
    dimethyl carbonate 208.95
    n-octane 61.13
    formamide 305.07
    cyclopentanone 852.31
    2-pentanone 555.67
    anisole 538.91
    cyclopentyl methyl ether 582.23
    gamma-butyrolactone 894.45
    1-methoxy-2-propanol 548.34
    pyridine 804.75
    3-pentanone 494.74
    furfural 875.54
    n-dodecane 50.78
    diethylene glycol 464.84
    diisopropyl ether 236.61
    tert-amyl alcohol 835.43
    acetylacetone 490.91
    n-hexadecane 56.59
    acetophenone 520.13
    methyl propionate 448.73
    isopentyl acetate 475.59
    trichloroethylene 1574.68
    n-nonanol 283.81
    cyclohexanol 638.02
    benzyl alcohol 458.26
    2-ethylhexanol 385.48
    isooctanol 242.54
    dipropyl ether 352.77
    1,2-dichlorobenzene 565.57
    ethyl lactate 223.8
    propylene carbonate 537.57
    n-methylformamide 507.99
    2-pentanol 497.09
    n-pentane 182.62
    1-propoxy-2-propanol 455.81
    1-methoxy-2-propyl acetate 369.72
    2-(2-methoxypropoxy) propanol 407.22
    mesitylene 224.1
    ε-caprolactone 818.15
    p-cymene 202.44
    epichlorohydrin 983.1
    1,1,1-trichloroethane 885.08
    2-aminoethanol 324.23
    morpholine-4-carbaldehyde 886.62
    sulfolane 961.18
    2,2,4-trimethylpentane 119.68
    2-methyltetrahydrofuran 951.79
    n-hexyl acetate 571.82
    isooctane 78.01
    2-(2-butoxyethoxy)ethanol 495.28
    sec-butyl acetate 337.86
    tert-butyl acetate 417.57
    decalin 151.76
    glycerin 258.15
    diglyme 830.8
    acrylic acid 473.75
    isopropyl myristate 213.72
    n-butyric acid 662.56
    acetyl acetate 358.92
    di(2-ethylhexyl) phthalate 209.72
    ethyl propionate 422.15
    nitromethane 908.9
    1,2-diethoxyethane 578.83
    benzonitrile 633.69
    trioctyl phosphate 156.52
    1-bromopropane 682.01
    gamma-valerolactone 1019.0
    n-decanol 202.26
    triethyl phosphate 215.22
    4-methyl-2-pentanol 301.15
    propionitrile 655.38
    vinylene carbonate 563.7
    1,1,2-trichlorotrifluoroethane 673.56
    DMS 362.97
    cumene 255.1
    2-octanol 240.22
    2-hexanone 547.04
    octyl acetate 269.33
    limonene 293.02
    1,2-dimethoxyethane 1063.08
    ethyl orthosilicate 216.33
    tributyl phosphate 202.64
    diacetone alcohol 418.47
    N,N-dimethylaniline 417.52
    acrylonitrile 708.86
    aniline 426.41
    1,3-propanediol 469.14
    bromobenzene 609.82
    dibromomethane 1077.54
    1,1,2,2-tetrachloroethane 1251.25
    2-methyl-cyclohexyl acetate 355.78
    tetrabutyl urea 252.05
    diisobutyl methanol 204.24
    2-phenylethanol 420.81
    styrene 430.0
    dioctyl adipate 280.95
    dimethyl sulfate 320.81
    ethyl butyrate 394.49
    methyl lactate 224.53
    butyl lactate 266.61
    diethyl carbonate 301.53
    propanediol butyl ether 337.33
    triethyl orthoformate 274.95
    p-tert-butyltoluene 192.49
    methyl 4-tert-butylbenzoate 364.86
    morpholine 1091.32
    tert-butylamine 620.07
    n-dodecanol 156.07
    dimethoxymethane 544.45
    ethylene carbonate 459.3
    cyrene 373.08
    2-ethoxyethyl acetate 395.47
    2-ethylhexyl acetate 398.89
    1,2,4-trichlorobenzene 610.13
    4-methylpyridine 896.76
    dibutyl ether 376.25
    2,6-dimethyl-4-heptanol 204.24
    DEF 768.77
    dimethyl isosorbide 552.52
    tetrachloroethylene 910.67
    eugenol 383.23
    triacetin 389.2
    span 80 334.18
    1,4-butanediol 276.87
    1,1-dichloroethane 966.86
    2-methyl-1-pentanol 661.1
    methyl formate 419.87
    2-methyl-1-butanol 657.38
    n-decane 80.81
    butyronitrile 691.41
    3,7-dimethyl-1-octanol 331.9
    1-chlorooctane 266.47
    1-chlorotetradecane 109.81
    n-nonane 85.73
    undecane 61.38
    tert-butylcyclohexane 153.0
    cyclooctane 90.3
    cyclopentanol 569.18
    tetrahydropyran 1005.77
    tert-amyl methyl ether 638.78
    2,5,8-trioxanonane 584.9
    1-hexene 581.6
    2-isopropoxyethanol 480.42
    2,2,2-trifluoroethanol 250.91
    methyl butyrate 593.24

    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