Dihexyl fumarate

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  • Identifiers

    CAS number
    19139-31-2

    Molecular formula
    C16H28O4

    SMILES
    CCCCCCOC(=O)/C=C/C(=O)OCCCCCC

  • Odor profile

    Fragrance
    Green 75.48%
    Fruity 60.32%
    Herbal 59.12%
    Floral 55.36%
    Oily 46.72%
    Fresh 45.27%
    Winey 45.18%
    Waxy 41.87%
    Apple 35.21%
    Sweet 33.71%

     

    Flavor
    Fruity 58.45%
    Green 47.08%
    Waxy 44.43%
    Oily 34.73%
    Fatty 34.65%
    Apple 30.68%
    Pear 27.98%
    Tropical 27.14%
    Creamy 25.17%
    Mushroom 23.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.57 (neutral)

    Molecular weight
    284.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 166.38 ˚C est.

  • Synonyms

    • Dihexyl fumarate
    • 19139-31-2
    • di-n-Hexyl fumarate
    • Dihexyl trans-butenedioate
    • FUMARIC ACID, DIHEXYL ESTER
    • 2-Butenedioic acid (2E)-, 1,4-dihexyl ester
    • dihexyl (E)-but-2-enedioate
    • 2-Butenedioic acid (E)-, dihexyl ester
    • 2-Butenedioic acid (2E)-, dihexyl ester
    • 6B3O343SS2
    • EINECS 242-833-4
    • BRN 1712882
    • 3-02-00-01905 (Beilstein Handbook Reference)
    • UNII-6B3O343SS2
    • (2E)-But-2-enedioic Acid di-n-Hexyl Ester; Fumaric acid di-n-hexyl ester; trans-But-2-enoic acid di-n-hexyl ester
    • MFCD00043676
    • 2-Butenedioic acid(2E)-, 1,4-dihexyl ester
    • SCHEMBL42963
    • SCHEMBL42964
    • Dihexyl (2E)-2-butenedioate
    • CHEMBL3247954
    • Dihexyl (2E)-2-butenedioate #
    • DTXSID00893393
    • AKOS015836359
    • BUT-2-ENEDIOIC ACID DIHEXYL ESTER
    • 2-Butenedioic acid, dihexyl ester, (2E)-
    • 2-Butenedioic acid(2E)-,1,4-dihexyl ester
    • NS00083104
    • Q27264433
    • 242-833-4

  • Applications

    Dihexyl fumarate (CAS 19139-31-2) is the diester of fumaric acid with two hexyl groups, primarily used as a plasticizer for polymers and coatings such as PVC, paint, and adhesives, improving flexibility and processing of materials. It is also employed as an emollient and conditioning ingredient in cosmetics and personal care products. In industry, it can function as a processing solvent or processing aid in coatings, inks, and adhesives, and as a precursor for the synthesis of specialty esters or polymers. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 121.98
    methanol 163.39
    isopropanol 87.82
    water 0.11
    ethyl acetate 679.9
    n-propanol 105.96
    acetone 687.32
    n-butanol 97.42
    acetonitrile 436.57
    DMF 1612.19
    toluene 338.43
    isobutanol 86.79
    1,4-dioxane 383.8
    methyl acetate 642.91
    THF 1204.19
    2-butanone 663.75
    n-pentanol 94.79
    sec-butanol 107.8
    n-hexane 27.11
    ethylene glycol 18.41
    NMP 2629.38
    cyclohexane 48.07
    DMSO 1776.53
    n-butyl acetate 472.7
    n-octanol 53.3
    chloroform 1859.67
    n-propyl acetate 498.23
    acetic acid 342.33
    dichloromethane 2676.26
    cyclohexanone 1104.05
    propylene glycol 32.37
    isopropyl acetate 505.66
    DMAc 2200.0
    2-ethoxyethanol 279.95
    isopentanol 123.49
    n-heptane 11.84
    ethyl formate 269.63
    1,2-dichloroethane 1896.31
    n-hexanol 82.39
    2-methoxyethanol 372.04
    isobutyl acetate 293.72
    tetrachloromethane 233.97
    n-pentyl acetate 306.9
    transcutol 1317.68
    n-heptanol 48.31
    ethylbenzene 171.85
    MIBK 358.08
    2-propoxyethanol 276.32
    tert-butanol 161.84
    MTBE 333.74
    2-butoxyethanol 179.08
    propionic acid 260.22
    o-xylene 246.61
    formic acid 108.66
    diethyl ether 266.12
    m-xylene 210.62
    p-xylene 258.08
    chlorobenzene 624.43
    dimethyl carbonate 314.39
    n-octane 6.53
    formamide 310.81
    cyclopentanone 1619.71
    2-pentanone 545.72
    anisole 452.56
    cyclopentyl methyl ether 652.8
    gamma-butyrolactone 1834.77
    1-methoxy-2-propanol 321.09
    pyridine 862.97
    3-pentanone 526.94
    furfural 1306.03
    n-dodecane 5.32
    diethylene glycol 165.33
    diisopropyl ether 112.99
    tert-amyl alcohol 182.75
    acetylacetone 1015.19
    n-hexadecane 6.55
    acetophenone 612.64
    methyl propionate 598.14
    isopentyl acetate 462.28
    trichloroethylene 3343.63
    n-nonanol 54.1
    cyclohexanol 174.79
    benzyl alcohol 238.0
    2-ethylhexanol 80.63
    isooctanol 51.25
    dipropyl ether 152.68
    1,2-dichlorobenzene 760.24
    ethyl lactate 195.84
    propylene carbonate 870.55
    n-methylformamide 488.46
    2-pentanol 88.14
    n-pentane 16.55
    1-propoxy-2-propanol 232.57
    1-methoxy-2-propyl acetate 586.85
    2-(2-methoxypropoxy) propanol 297.71
    mesitylene 126.84
    ε-caprolactone 983.64
    p-cymene 96.83
    epichlorohydrin 2103.79
    1,1,1-trichloroethane 1374.97
    2-aminoethanol 57.26
    morpholine-4-carbaldehyde 1291.8
    sulfolane 2854.39
    2,2,4-trimethylpentane 20.44
    2-methyltetrahydrofuran 825.48
    n-hexyl acetate 357.83
    isooctane 11.7
    2-(2-butoxyethoxy)ethanol 337.47
    sec-butyl acetate 397.15
    tert-butyl acetate 609.99
    decalin 44.14
    glycerin 70.31
    diglyme 790.93
    acrylic acid 259.76
    isopropyl myristate 118.43
    n-butyric acid 387.58
    acetyl acetate 606.23
    di(2-ethylhexyl) phthalate 124.42
    ethyl propionate 526.18
    nitromethane 1287.82
    1,2-diethoxyethane 464.96
    benzonitrile 384.68
    trioctyl phosphate 73.47
    1-bromopropane 605.23
    gamma-valerolactone 1691.18
    n-decanol 36.82
    triethyl phosphate 223.22
    4-methyl-2-pentanol 69.43
    propionitrile 281.4
    vinylene carbonate 666.68
    1,1,2-trichlorotrifluoroethane 1144.97
    DMS 495.45
    cumene 114.61
    2-octanol 41.01
    2-hexanone 404.69
    octyl acetate 146.81
    limonene 149.43
    1,2-dimethoxyethane 671.99
    ethyl orthosilicate 193.8
    tributyl phosphate 138.4
    diacetone alcohol 469.56
    N,N-dimethylaniline 332.2
    acrylonitrile 447.4
    aniline 317.99
    1,3-propanediol 93.72
    bromobenzene 803.03
    dibromomethane 1418.58
    1,1,2,2-tetrachloroethane 2653.58
    2-methyl-cyclohexyl acetate 322.38
    tetrabutyl urea 185.53
    diisobutyl methanol 61.87
    2-phenylethanol 184.96
    styrene 257.73
    dioctyl adipate 223.33
    dimethyl sulfate 829.55
    ethyl butyrate 382.09
    methyl lactate 248.81
    butyl lactate 229.6
    diethyl carbonate 271.75
    propanediol butyl ether 159.43
    triethyl orthoformate 249.42
    p-tert-butyltoluene 93.05
    methyl 4-tert-butylbenzoate 348.46
    morpholine 601.36
    tert-butylamine 105.14
    n-dodecanol 27.77
    dimethoxymethane 644.38
    ethylene carbonate 533.06
    cyrene 343.41
    2-ethoxyethyl acetate 504.92
    2-ethylhexyl acetate 381.71
    1,2,4-trichlorobenzene 917.22
    4-methylpyridine 962.17
    dibutyl ether 158.41
    2,6-dimethyl-4-heptanol 61.87
    DEF 1008.8
    dimethyl isosorbide 728.85
    tetrachloroethylene 1432.43
    eugenol 280.43
    triacetin 478.81
    span 80 208.55
    1,4-butanediol 46.62
    1,1-dichloroethane 1302.54
    2-methyl-1-pentanol 130.42
    methyl formate 339.05
    2-methyl-1-butanol 123.33
    n-decane 9.42
    butyronitrile 247.92
    3,7-dimethyl-1-octanol 82.65
    1-chlorooctane 71.87
    1-chlorotetradecane 26.52
    n-nonane 8.58
    undecane 6.63
    tert-butylcyclohexane 33.81
    cyclooctane 15.51
    cyclopentanol 220.53
    tetrahydropyran 462.01
    tert-amyl methyl ether 329.33
    2,5,8-trioxanonane 514.89
    1-hexene 110.25
    2-isopropoxyethanol 229.21
    2,2,2-trifluoroethanol 196.01
    methyl butyrate 688.64

    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