2,4-Heptadienoic acid ethyl ester

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  • Identifiers

    CAS number
    54542-33-5

    Molecular formula
    C9H14O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.13%
    Green 91.38%
    Tropical 69.21%
    Pear 61.42%
    Apple 58.78%
    Pineapple 58.67%
    Sweet 58.36%
    Melon 50.78%
    Fresh 49.46%
    Waxy 46.33%

     

    Flavor
    Fruity 56.19%
    Green 55.95%
    Fatty 34.33%
    Apple 31.89%
    Pear 30.43%
    Sweet 29.22%
    Tropical 28.71%
    Vegetable 26.32%
    Grassy 25.48%
    Pungent 22.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.22 (weak base)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    204°C

    Flash point

    • 76.65 ˚C est.

  • Synonyms

    • 2,4-Heptadienoic acid ethyl ester
    • 54542-33-5
    • ETHYL (2E,4E)-HEPTA-2,4-DIENOATE
    • 2,4-Heptadienoic acid, ethyl ester, (E,E)-
    • SCHEMBL11576970
    • ethyl (2E,4E)-2,4-heptadienoate
    • AKOS006293007
    • (2E,4E)-hepta-2,4-dienoic acid ethyl ester
    • InChI=1/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h5-8H,3-4H2,1-2H3/b6-5+,8-7
    • 54542-33-5

  • Applications

    2,4-Heptadienoic acid ethyl ester (CAS 54542-33-5) is an unsaturated ester with a conjugated diene system; it is primarily used as an intermediate in organic synthesis. It can serve as a building block for fragrance and flavor chemistry, acting as a precursor to aroma compounds or odor-active derivatives. In polymer and materials science, it is used as a dienic monomer or a co-monomer for specialty polymers and coatings formulations. For coatings and inks, it can function as a reactive monomer or crosslinking component to impart functionality and facilitate polymerization. In cosmetics and personal care, it may be explored as a fragrance precursor or formulation intermediate, subject to regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1432.7
    methanol 1594.95
    isopropanol 919.41
    water 0.25
    ethyl acetate 1705.29
    n-propanol 1029.93
    acetone 3499.61
    n-butanol 1025.33
    acetonitrile 1993.92
    DMF 5183.34
    toluene 949.14
    isobutanol 766.86
    1,4-dioxane 1845.03
    methyl acetate 1594.76
    THF 3192.38
    2-butanone 2340.61
    n-pentanol 734.06
    sec-butanol 924.67
    n-hexane 326.48
    ethylene glycol 256.24
    NMP 4862.53
    cyclohexane 338.54
    DMSO 6524.07
    n-butyl acetate 1305.64
    n-octanol 298.64
    chloroform 3656.55
    n-propyl acetate 994.93
    acetic acid 1856.62
    dichloromethane 4441.16
    cyclohexanone 3115.74
    propylene glycol 350.25
    isopropyl acetate 896.63
    DMAc 3060.92
    2-ethoxyethanol 909.51
    isopentanol 860.79
    n-heptane 83.49
    ethyl formate 849.9
    1,2-dichloroethane 3333.18
    n-hexanol 707.01
    2-methoxyethanol 1699.13
    isobutyl acetate 523.09
    tetrachloromethane 445.82
    n-pentyl acetate 624.05
    transcutol 4163.74
    n-heptanol 225.6
    ethylbenzene 477.52
    MIBK 837.77
    2-propoxyethanol 1046.88
    tert-butanol 1266.83
    MTBE 1331.51
    2-butoxyethanol 476.88
    propionic acid 1195.0
    o-xylene 474.39
    formic acid 431.55
    diethyl ether 1654.97
    m-xylene 577.74
    p-xylene 549.19
    chlorobenzene 1424.46
    dimethyl carbonate 624.83
    n-octane 32.07
    formamide 857.56
    cyclopentanone 3724.34
    2-pentanone 1893.42
    anisole 978.26
    cyclopentyl methyl ether 1825.88
    gamma-butyrolactone 3545.76
    1-methoxy-2-propanol 1307.92
    pyridine 2625.3
    3-pentanone 1413.31
    furfural 2357.66
    n-dodecane 25.3
    diethylene glycol 697.65
    diisopropyl ether 386.55
    tert-amyl alcohol 1115.81
    acetylacetone 1863.6
    n-hexadecane 30.63
    acetophenone 922.93
    methyl propionate 1477.92
    isopentyl acetate 1007.52
    trichloroethylene 5798.63
    n-nonanol 253.52
    cyclohexanol 1160.03
    benzyl alcohol 687.43
    2-ethylhexanol 441.54
    isooctanol 198.64
    dipropyl ether 542.44
    1,2-dichlorobenzene 1241.79
    ethyl lactate 362.16
    propylene carbonate 1515.62
    n-methylformamide 1749.8
    2-pentanol 755.1
    n-pentane 189.14
    1-propoxy-2-propanol 790.09
    1-methoxy-2-propyl acetate 957.57
    2-(2-methoxypropoxy) propanol 688.81
    mesitylene 333.98
    ε-caprolactone 2040.72
    p-cymene 226.97
    epichlorohydrin 3571.39
    1,1,1-trichloroethane 2354.78
    2-aminoethanol 542.9
    morpholine-4-carbaldehyde 2395.37
    sulfolane 5226.25
    2,2,4-trimethylpentane 98.68
    2-methyltetrahydrofuran 2713.29
    n-hexyl acetate 941.26
    isooctane 71.39
    2-(2-butoxyethoxy)ethanol 911.99
    sec-butyl acetate 628.19
    tert-butyl acetate 1049.8
    decalin 172.86
    glycerin 491.64
    diglyme 1627.74
    acrylic acid 1135.05
    isopropyl myristate 307.77
    n-butyric acid 1544.7
    acetyl acetate 935.71
    di(2-ethylhexyl) phthalate 311.52
    ethyl propionate 922.39
    nitromethane 3430.28
    1,2-diethoxyethane 1291.48
    benzonitrile 1079.21
    trioctyl phosphate 206.66
    1-bromopropane 1850.22
    gamma-valerolactone 3063.2
    n-decanol 182.57
    triethyl phosphate 328.23
    4-methyl-2-pentanol 351.34
    propionitrile 1284.74
    vinylene carbonate 1307.73
    1,1,2-trichlorotrifluoroethane 2112.77
    DMS 843.51
    cumene 276.54
    2-octanol 189.39
    2-hexanone 1171.95
    octyl acetate 403.21
    limonene 391.52
    1,2-dimethoxyethane 1705.06
    ethyl orthosilicate 309.68
    tributyl phosphate 332.53
    diacetone alcohol 1053.79
    N,N-dimethylaniline 628.75
    acrylonitrile 1805.95
    aniline 1162.17
    1,3-propanediol 745.24
    bromobenzene 1709.56
    dibromomethane 3031.96
    1,1,2,2-tetrachloroethane 4329.48
    2-methyl-cyclohexyl acetate 564.52
    tetrabutyl urea 460.94
    diisobutyl methanol 232.98
    2-phenylethanol 599.68
    styrene 729.6
    dioctyl adipate 508.15
    dimethyl sulfate 1388.19
    ethyl butyrate 727.95
    methyl lactate 578.67
    butyl lactate 499.8
    diethyl carbonate 493.99
    propanediol butyl ether 598.94
    triethyl orthoformate 432.67
    p-tert-butyltoluene 218.66
    methyl 4-tert-butylbenzoate 551.89
    morpholine 2647.09
    tert-butylamine 845.28
    n-dodecanol 138.39
    dimethoxymethane 1701.4
    ethylene carbonate 1017.84
    cyrene 631.88
    2-ethoxyethyl acetate 867.15
    2-ethylhexyl acetate 800.11
    1,2,4-trichlorobenzene 1464.63
    4-methylpyridine 2671.45
    dibutyl ether 583.33
    2,6-dimethyl-4-heptanol 232.98
    DEF 2609.5
    dimethyl isosorbide 1168.96
    tetrachloroethylene 2303.68
    eugenol 575.91
    triacetin 794.22
    span 80 604.62
    1,4-butanediol 302.28
    1,1-dichloroethane 2819.87
    2-methyl-1-pentanol 692.41
    methyl formate 1113.29
    2-methyl-1-butanol 878.24
    n-decane 42.69
    butyronitrile 1417.22
    3,7-dimethyl-1-octanol 366.34
    1-chlorooctane 268.67
    1-chlorotetradecane 101.54
    n-nonane 44.3
    undecane 31.76
    tert-butylcyclohexane 147.38
    cyclooctane 93.14
    cyclopentanol 1206.13
    tetrahydropyran 2483.4
    tert-amyl methyl ether 1009.03
    2,5,8-trioxanonane 1096.69
    1-hexene 905.02
    2-isopropoxyethanol 629.16
    2,2,2-trifluoroethanol 461.03
    methyl butyrate 1287.38

    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