2-Butenedioic acid (2E)-, 1,4-bis(4-methylpentyl) ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    3294-12-0

    Molecular formula
    C16H28O4

    SMILES
    CC(C)CCCOC(=O)/C=C/C(=O)OCCCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 57.68%
    Herbal 53.92%
    Winey 40.77%
    Oily 36.32%
    Floral 34.02%
    Sweet 33.35%
    Apple 30.73%
    Odorless 25.93%
    Fresh 25.36%
    Rose 23.94%

     

    Flavor
    Fruity 54.99%
    Green 39.84%
    Tropical 27.51%
    Oily 26.43%
    Waxy 25.46%
    Apple 24.01%
    Sweet 22.84%
    Fatty 22.67%
    Berry 22.62%
    Herbal 22.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    6.83 (neutral)

    Molecular weight
    284.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    322°C

    Flash point

    • 163.41 ˚C est.

  • Synonyms

    • Diisohexyl fumarate
    • 3294-12-0
    • 2-Butenedioic acid (2E)-, 1,4-bis(4-methylpentyl) ester
    • RefChem:85952
    • SCHEMBL11748614
    • AUUKMDXZUNSGGI-MDZDMXLPSA-N
    • bis(4-methylpentyl) but-2-enedioate
    • 3294-12-0

  • Applications

    Chemical name: 2-Butenedioic acid (2E)-, 1,4-bis(4-methylpentyl) ester; CAS 3294-12-0 is commonly used as a plasticizer for PVC and other polymers, enhancing flexibility and processability. It can function as a processing aid and flow modifier in coatings, inks, and adhesive formulations, supporting film formation and finish. It may act as a solvent or co-solvent in industrial formulations for resins and coatings. It can serve as an intermediate in the synthesis of specialty esters and other plasticizer-related products. It may also be used as a fatty-ester additive in lubricants or as a compatibilizing agent in polymer blends.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 170.88
    methanol 175.15
    isopropanol 114.78
    water 0.19
    ethyl acetate 510.56
    n-propanol 138.15
    acetone 514.95
    n-butanol 128.55
    acetonitrile 296.45
    DMF 1098.36
    toluene 254.31
    isobutanol 106.11
    1,4-dioxane 351.7
    methyl acetate 470.22
    THF 1047.03
    2-butanone 491.63
    n-pentanol 117.54
    sec-butanol 138.27
    n-hexane 34.01
    ethylene glycol 23.9
    NMP 1654.93
    cyclohexane 39.63
    DMSO 976.48
    n-butyl acetate 353.73
    n-octanol 49.55
    chloroform 1789.67
    n-propyl acetate 337.99
    acetic acid 404.51
    dichloromethane 1838.95
    cyclohexanone 688.94
    propylene glycol 44.93
    isopropyl acetate 366.31
    DMAc 1571.66
    2-ethoxyethanol 285.44
    isopentanol 138.66
    n-heptane 11.21
    ethyl formate 240.97
    1,2-dichloroethane 1266.82
    n-hexanol 98.46
    2-methoxyethanol 398.58
    isobutyl acetate 202.43
    tetrachloromethane 221.33
    n-pentyl acetate 198.45
    transcutol 1038.72
    n-heptanol 48.19
    ethylbenzene 151.59
    MIBK 265.42
    2-propoxyethanol 278.21
    tert-butanol 173.66
    MTBE 328.15
    2-butoxyethanol 164.8
    propionic acid 246.68
    o-xylene 182.81
    formic acid 135.19
    diethyl ether 251.1
    m-xylene 161.51
    p-xylene 202.03
    chlorobenzene 489.27
    dimethyl carbonate 230.16
    n-octane 4.95
    formamide 290.53
    cyclopentanone 975.88
    2-pentanone 414.95
    anisole 368.08
    cyclopentyl methyl ether 506.74
    gamma-butyrolactone 1175.16
    1-methoxy-2-propanol 321.8
    pyridine 597.23
    3-pentanone 352.94
    furfural 986.88
    n-dodecane 3.41
    diethylene glycol 168.11
    diisopropyl ether 94.94
    tert-amyl alcohol 204.84
    acetylacetone 645.48
    n-hexadecane 4.08
    acetophenone 442.18
    methyl propionate 421.55
    isopentyl acetate 339.43
    trichloroethylene 2497.06
    n-nonanol 50.1
    cyclohexanol 162.22
    benzyl alcohol 226.45
    2-ethylhexanol 80.9
    isooctanol 46.94
    dipropyl ether 114.66
    1,2-dichlorobenzene 562.14
    ethyl lactate 161.92
    propylene carbonate 680.3
    n-methylformamide 395.69
    2-pentanol 107.48
    n-pentane 20.24
    1-propoxy-2-propanol 220.69
    1-methoxy-2-propyl acetate 431.85
    2-(2-methoxypropoxy) propanol 263.03
    mesitylene 94.94
    ε-caprolactone 681.86
    p-cymene 78.18
    epichlorohydrin 1578.38
    1,1,1-trichloroethane 1117.17
    2-aminoethanol 71.77
    morpholine-4-carbaldehyde 927.81
    sulfolane 1684.65
    2,2,4-trimethylpentane 22.45
    2-methyltetrahydrofuran 758.44
    n-hexyl acetate 253.58
    isooctane 11.25
    2-(2-butoxyethoxy)ethanol 293.82
    sec-butyl acetate 287.3
    tert-butyl acetate 423.61
    decalin 36.06
    glycerin 79.33
    diglyme 632.67
    acrylic acid 241.13
    isopropyl myristate 77.47
    n-butyric acid 368.11
    acetyl acetate 434.61
    di(2-ethylhexyl) phthalate 96.35
    ethyl propionate 348.88
    nitromethane 951.71
    1,2-diethoxyethane 311.51
    benzonitrile 277.62
    trioctyl phosphate 54.06
    1-bromopropane 484.8
    gamma-valerolactone 1125.32
    n-decanol 33.01
    triethyl phosphate 151.39
    4-methyl-2-pentanol 74.52
    propionitrile 207.21
    vinylene carbonate 511.41
    1,1,2-trichlorotrifluoroethane 1034.27
    DMS 343.84
    cumene 100.93
    2-octanol 36.02
    2-hexanone 310.32
    octyl acetate 102.53
    limonene 114.87
    1,2-dimethoxyethane 557.42
    ethyl orthosilicate 140.53
    tributyl phosphate 101.08
    diacetone alcohol 378.11
    N,N-dimethylaniline 280.71
    acrylonitrile 304.9
    aniline 295.4
    1,3-propanediol 113.0
    bromobenzene 591.57
    dibromomethane 1127.68
    1,1,2,2-tetrachloroethane 2162.22
    2-methyl-cyclohexyl acetate 233.29
    tetrabutyl urea 124.4
    diisobutyl methanol 53.72
    2-phenylethanol 185.53
    styrene 203.9
    dioctyl adipate 150.0
    dimethyl sulfate 553.25
    ethyl butyrate 264.62
    methyl lactate 210.37
    butyl lactate 165.75
    diethyl carbonate 186.23
    propanediol butyl ether 141.86
    triethyl orthoformate 180.24
    p-tert-butyltoluene 78.14
    methyl 4-tert-butylbenzoate 250.57
    morpholine 567.36
    tert-butylamine 116.96
    n-dodecanol 22.87
    dimethoxymethane 483.53
    ethylene carbonate 388.5
    cyrene 291.87
    2-ethoxyethyl acetate 344.69
    2-ethylhexyl acetate 274.96
    1,2,4-trichlorobenzene 727.88
    4-methylpyridine 720.85
    dibutyl ether 105.07
    2,6-dimethyl-4-heptanol 53.72
    DEF 659.95
    dimethyl isosorbide 548.28
    tetrachloroethylene 1123.56
    eugenol 226.42
    triacetin 316.94
    span 80 173.4
    1,4-butanediol 53.85
    1,1-dichloroethane 1009.92
    2-methyl-1-pentanol 141.77
    methyl formate 281.56
    2-methyl-1-butanol 144.05
    n-decane 6.75
    butyronitrile 212.49
    3,7-dimethyl-1-octanol 72.38
    1-chlorooctane 55.68
    1-chlorotetradecane 17.29
    n-nonane 6.17
    undecane 4.55
    tert-butylcyclohexane 29.98
    cyclooctane 13.21
    cyclopentanol 203.5
    tetrahydropyran 400.39
    tert-amyl methyl ether 317.08
    2,5,8-trioxanonane 406.44
    1-hexene 124.95
    2-isopropoxyethanol 215.66
    2,2,2-trifluoroethanol 208.87
    methyl butyrate 448.91

    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