2,4-Hexadienoic acid, 1-methylethyl ester

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  • Identifiers

    CAS number
    44987-75-9

    Molecular formula
    C9H14O2

    SMILES
    C/C=C/C=C/C(=O)OC(C)C

  • Odor profile

    Fragrance
    Fruity 93.16%
    Green 82.43%
    Tropical 66.85%
    Pineapple 57.96%
    Apple 53.37%
    Sweet 51.16%
    Pear 44.19%
    Fresh 34.95%
    Berry 33.84%
    Melon 33.77%

     

    Flavor
    Fruity 46.11%
    Sweet 36.86%
    Tropical 27.34%
    Green 25.69%
    Spicy 23.04%
    Pungent 21.02%
    Filbert 20.18%
    Cucumber skin 19.3%
    Ocimene 18.87%
    Pear skin 18.74%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.1 (weak base)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    198°C

    Flash point

    • 67.25 ˚C est.

  • Synonyms

    • Isopropyl sorbate
    • Dragocid
    • Isopropyl hexa-2,4-dienoate
    • 44987-75-9
    • 55584-26-4
    • propan-2-yl (2E,4E)-hexa-2,4-dienoate
    • 2,4-Hexadienoic acid, 1-methylethyl ester
    • Isopropyl 2,4-hexadienoate
    • 2,4-Hexadienoic acid, 1-methylethyl ester, (E,E)-
    • AI3-21773
    • JI879T413Q
    • EINECS 256-175-0
    • 2,4-Hexadienoic acid, 1-methylethyl ester, (2E,4E)-
    • UNII-JI879T413Q
    • CHEMBL249004
    • SCHEMBL1173409
    • DTXSID50204132
    • Isopropyl (2E,4E)-2,4-hexadienoate #
    • DB-220798
    • NS00013790
    • Q27281515
    • 2,a4-aHexadienoic acid, 1-amethylethyl ester, (2E,a4E)a-

  • Applications

    2,4-Hexadienoic acid, 1-methylethyl ester (CAS 44987-75-9) is used primarily as a fragrance ingredient and aroma intermediate in the perfumery and flavor industries, providing characteristic notes and contributing to scent profile. It is commonly evaluated as an intermediate in the synthesis of other fragrance compounds and may serve as a solvent or processing aid in cosmetics and personal care. In coatings and inks, the ester can function as a fragrance component within solvent systems and as a precursor for related fragrance-related chemicals. Its unsaturated diester structure allows it to be a useful general building block in organic synthesis, potentially serving as a precursor for polymer-related materials or as a specialty plasticizer for certain polymers, depending on formulation and regulatory constraints. It may also appear in household products to impart fragrance and improve consumer perception, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 742.5
    methanol 768.45
    isopropanol 617.58
    water 1.29
    ethyl acetate 568.41
    n-propanol 549.81
    acetone 1005.77
    n-butanol 588.86
    acetonitrile 504.04
    DMF 1448.9
    toluene 273.6
    isobutanol 450.99
    1,4-dioxane 946.43
    methyl acetate 495.87
    THF 1674.45
    2-butanone 598.33
    n-pentanol 396.33
    sec-butanol 539.62
    n-hexane 216.19
    ethylene glycol 166.72
    NMP 1537.28
    cyclohexane 243.44
    DMSO 1104.64
    n-butyl acetate 461.07
    n-octanol 297.18
    chloroform 1544.12
    n-propyl acetate 300.48
    acetic acid 1036.24
    dichloromethane 1239.0
    cyclohexanone 1030.17
    propylene glycol 278.04
    isopropyl acetate 389.0
    DMAc 1144.94
    2-ethoxyethanol 379.11
    isopentanol 505.98
    n-heptane 85.58
    ethyl formate 309.16
    1,2-dichloroethane 780.88
    n-hexanol 569.6
    2-methoxyethanol 742.81
    isobutyl acetate 215.89
    tetrachloromethane 192.36
    n-pentyl acetate 282.95
    transcutol 1385.44
    n-heptanol 189.95
    ethylbenzene 181.15
    MIBK 361.65
    2-propoxyethanol 670.58
    tert-butanol 863.14
    MTBE 619.1
    2-butoxyethanol 289.68
    propionic acid 571.5
    o-xylene 195.8
    formic acid 236.03
    diethyl ether 587.42
    m-xylene 226.64
    p-xylene 223.5
    chlorobenzene 425.76
    dimethyl carbonate 233.71
    n-octane 37.66
    formamide 253.46
    cyclopentanone 1199.75
    2-pentanone 598.24
    anisole 348.27
    cyclopentyl methyl ether 800.79
    gamma-butyrolactone 1255.55
    1-methoxy-2-propanol 671.87
    pyridine 626.89
    3-pentanone 435.57
    furfural 820.8
    n-dodecane 37.15
    diethylene glycol 433.04
    diisopropyl ether 206.33
    tert-amyl alcohol 678.99
    acetylacetone 638.34
    n-hexadecane 42.1
    acetophenone 323.42
    methyl propionate 472.62
    isopentyl acetate 436.16
    trichloroethylene 1443.44
    n-nonanol 252.4
    cyclohexanol 663.9
    benzyl alcohol 278.3
    2-ethylhexanol 319.22
    isooctanol 160.93
    dipropyl ether 304.14
    1,2-dichlorobenzene 398.11
    ethyl lactate 182.67
    propylene carbonate 721.64
    n-methylformamide 451.08
    2-pentanol 466.65
    n-pentane 152.09
    1-propoxy-2-propanol 508.71
    1-methoxy-2-propyl acetate 438.04
    2-(2-methoxypropoxy) propanol 424.11
    mesitylene 159.68
    ε-caprolactone 816.27
    p-cymene 132.4
    epichlorohydrin 1093.51
    1,1,1-trichloroethane 792.98
    2-aminoethanol 310.59
    morpholine-4-carbaldehyde 941.48
    sulfolane 1564.36
    2,2,4-trimethylpentane 76.97
    2-methyltetrahydrofuran 1155.99
    n-hexyl acetate 538.03
    isooctane 58.34
    2-(2-butoxyethoxy)ethanol 515.82
    sec-butyl acetate 232.87
    tert-butyl acetate 482.48
    decalin 112.77
    glycerin 331.5
    diglyme 689.23
    acrylic acid 498.0
    isopropyl myristate 207.18
    n-butyric acid 781.3
    acetyl acetate 423.43
    di(2-ethylhexyl) phthalate 214.61
    ethyl propionate 305.86
    nitromethane 1048.03
    1,2-diethoxyethane 453.67
    benzonitrile 375.62
    trioctyl phosphate 152.17
    1-bromopropane 568.56
    gamma-valerolactone 1138.27
    n-decanol 182.26
    triethyl phosphate 174.79
    4-methyl-2-pentanol 259.92
    propionitrile 393.9
    vinylene carbonate 594.51
    1,1,2-trichlorotrifluoroethane 768.59
    DMS 379.66
    cumene 139.29
    2-octanol 161.94
    2-hexanone 371.75
    octyl acetate 274.43
    limonene 239.24
    1,2-dimethoxyethane 708.71
    ethyl orthosilicate 170.01
    tributyl phosphate 206.81
    diacetone alcohol 515.46
    N,N-dimethylaniline 269.39
    acrylonitrile 452.96
    aniline 337.33
    1,3-propanediol 429.55
    bromobenzene 482.58
    dibromomethane 945.64
    1,1,2,2-tetrachloroethane 1271.97
    2-methyl-cyclohexyl acetate 308.55
    tetrabutyl urea 261.07
    diisobutyl methanol 178.58
    2-phenylethanol 320.67
    styrene 231.51
    dioctyl adipate 299.12
    dimethyl sulfate 414.66
    ethyl butyrate 283.31
    methyl lactate 292.72
    butyl lactate 244.8
    diethyl carbonate 224.29
    propanediol butyl ether 379.25
    triethyl orthoformate 229.26
    p-tert-butyltoluene 133.86
    methyl 4-tert-butylbenzoate 337.52
    morpholine 1110.36
    tert-butylamine 556.84
    n-dodecanol 140.49
    dimethoxymethane 639.05
    ethylene carbonate 497.7
    cyrene 361.78
    2-ethoxyethyl acetate 348.15
    2-ethylhexyl acetate 336.7
    1,2,4-trichlorobenzene 472.07
    4-methylpyridine 679.69
    dibutyl ether 345.44
    2,6-dimethyl-4-heptanol 178.58
    DEF 727.79
    dimethyl isosorbide 648.5
    tetrachloroethylene 705.24
    eugenol 305.19
    triacetin 452.37
    span 80 417.41
    1,4-butanediol 183.6
    1,1-dichloroethane 859.88
    2-methyl-1-pentanol 384.9
    methyl formate 361.29
    2-methyl-1-butanol 455.81
    n-decane 60.2
    butyronitrile 505.36
    3,7-dimethyl-1-octanol 294.16
    1-chlorooctane 223.68
    1-chlorotetradecane 91.95
    n-nonane 60.46
    undecane 45.71
    tert-butylcyclohexane 108.84
    cyclooctane 71.1
    cyclopentanol 709.02
    tetrahydropyran 1058.57
    tert-amyl methyl ether 495.3
    2,5,8-trioxanonane 562.63
    1-hexene 431.05
    2-isopropoxyethanol 312.74
    2,2,2-trifluoroethanol 277.57
    methyl butyrate 395.44

    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