Diethyl fumarate

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  • Identifiers

    CAS number
    623-91-6

    Molecular formula
    C8H12O4

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fruity 88.23%
    Apple 71.9%
    Green 66.92%
    Winey 66.73%
    Sweet 48.64%
    Herbal 47.54%
    Ethereal 44.12%
    Caramellic 41.73%
    Rummy 40.22%
    Tropical 37.46%

     

    Flavor
    Fruity 56.41%
    Mild 26.16%
    Buttery 23.46%
    Creamy 23.11%
    Odorless 22.96%
    Yeast 22.46%
    Grape 22.14%
    Dried berry 20.35%
    Marshmallow 20.3%
    Very mild 20.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.2 (neutral)

    Molecular weight
    172.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 0.8 °C

    Boiling point

    • 214 °C

    Flash point

    • 92.64 ˚C est.
    • 104 °C Closed Cup

    Solubility expt.

    • Insoluble in water; soluble in acetone and choloform
    • SLIGHTLY SOL IN WATER

  • Synonyms

    • Diethyl fumarate
    • 623-91-6
    • Fumaric acid, diethyl ester
    • Anti-Psoriaticum
    • 2-Butenedioic acid (E)-, diethyl ester
    • diethyl (E)-but-2-enedioate
    • diethyl (2E)-but-2-enedioate
    • Fumaric Acid Diethyl Ester
    • 2-Butenedioic acid (2E)-, diethyl ester
    • 1,4-diethyl (2E)-but-2-enedioate
    • 2-Butenedioic acid, diethyl ester, (E)-
    • Diethylester kyseliny fumarove
    • NSC 20954
    • trans-2-Butenedioic acid diethyl ester
    • HSDB 5722
    • EINECS 210-819-7
    • 5WBU5A3E8A
    • Diethylester kyseliny fumarove [Czech]
    • (E)-but-2-enedioic acid diethyl ester
    • (2E)-2-Butenedioic acid diethyl ester
    • BRN 0775347
    • CHEBI:87388
    • AI3-05613
    • 2-Butenedioic acid (2E)-, 1,4-diethyl ester
    • NSC-20954
    • DIETHYL FUMARATE [HSDB]
    • DTXSID7027253
    • NSC20954
    • Diethylfumarate
    • WLN: 2OV1U1VO2
    • Diethyl (2E)-2-butenedioate
    • UNII-5WBU5A3E8A
    • AntiPsoriaticum
    • 1,4-diethyl but-2-enedioate
    • Fumaric acid, diethyl ester (8CI)
    • Diethyl ester of (E)-2-Butenedioic acid
    • MFCD00064455
    • 2-Butenedioic acid (E)-, diethyl ester (9CI)
    • Diethyl fumarate, 98%
    • Fumaric acid diethylester
    • SCHEMBL42602
    • SCHEMBL43033
    • diethyl(2E)-but-2-enedioate
    • DTXCID807253
    • CHEMBL3187857
    • Tox21_200764
    • trans2Butenedioic acid diethyl ester
    • BBL011468
    • STL146580
    • AKOS000121052
    • CS-W010772
    • HY-W010056
    • 2Butenedioic acid, diethyl ester, (E)
    • NCGC00248825-01
    • NCGC00258318-01
    • AS-14711
    • CAS-623-91-6
    • LS-13456
    • 2-butenedioic acid, diethyl ester, (2E)-
    • Diethyl fumarate, purum, >=98.0% (GC)
    • F0068
    • NS00080609
    • EN300-16127
    • EN300-313332
    • doi:10.14272/IEPRKVQEAMIZSS-AATRIKPKSA-N.1
    • Q27159582
    • F8886-8256
    • 210-819-7
    • 26298-06-6

  • Applications

    Diethyl fumarate (CAS 623-91-6) is used primarily as an organic-synthesis intermediate and as a monomer/precursor for fumarate-based polyesters and resins in industrial manufacturing. In perfumery and cosmetics, it is employed as an odorant and fixative to help stabilize fragrance profiles in products such as perfumes and personal care formulations. It can also serve as a reactive monomer or processing intermediate in coatings and inks, where fumarate esters contribute to polymer networks and formulation performance. In household products, it may be included as a fragrance ingredient to impart fruity/green notes, subject to formulation limits and regulations. Its use is governed by local regulations and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.92
    methanol 35.78
    isopropanol 15.54
    water 0.29
    ethyl acetate 164.75
    n-propanol 15.8
    acetone 279.72
    n-butanol 13.94
    acetonitrile 240.35
    DMF 801.49
    toluene 78.72
    isobutanol 13.14
    1,4-dioxane 155.84
    methyl acetate 230.92
    THF 283.69
    2-butanone 191.89
    n-pentanol 14.31
    sec-butanol 18.16
    n-hexane 7.6
    ethylene glycol 8.55
    NMP 1545.92
    cyclohexane 7.96
    DMSO 1207.9
    n-butyl acetate 122.51
    n-octanol 9.77
    chloroform 413.86
    n-propyl acetate 102.68
    acetic acid 152.7
    dichloromethane 676.12
    cyclohexanone 262.04
    propylene glycol 7.42
    isopropyl acetate 86.92
    DMAc 1006.26
    2-ethoxyethanol 68.63
    isopentanol 16.77
    n-heptane 3.38
    ethyl formate 105.37
    1,2-dichloroethane 415.38
    n-hexanol 13.9
    2-methoxyethanol 99.3
    isobutyl acetate 43.33
    tetrachloromethane 42.32
    n-pentyl acetate 44.16
    transcutol 288.96
    n-heptanol 6.74
    ethylbenzene 63.89
    MIBK 56.46
    2-propoxyethanol 63.35
    tert-butanol 28.74
    MTBE 72.75
    2-butoxyethanol 29.84
    propionic acid 77.82
    o-xylene 79.33
    formic acid 73.74
    diethyl ether 56.32
    m-xylene 49.17
    p-xylene 92.25
    chlorobenzene 225.09
    dimethyl carbonate 136.42
    n-octane 1.38
    formamide 218.12
    cyclopentanone 454.76
    2-pentanone 108.3
    anisole 215.06
    cyclopentyl methyl ether 116.13
    gamma-butyrolactone 702.14
    1-methoxy-2-propanol 60.53
    pyridine 348.44
    3-pentanone 142.62
    furfural 847.24
    n-dodecane 1.23
    diethylene glycol 51.34
    diisopropyl ether 19.34
    tert-amyl alcohol 37.43
    acetylacetone 301.19
    n-hexadecane 1.49
    acetophenone 300.55
    methyl propionate 170.74
    isopentyl acetate 100.49
    trichloroethylene 1015.42
    n-nonanol 9.95
    cyclohexanol 25.3
    benzyl alcohol 86.5
    2-ethylhexanol 16.26
    isooctanol 6.83
    dipropyl ether 33.6
    1,2-dichlorobenzene 303.78
    ethyl lactate 51.54
    propylene carbonate 327.39
    n-methylformamide 237.94
    2-pentanol 12.01
    n-pentane 3.64
    1-propoxy-2-propanol 47.56
    1-methoxy-2-propyl acetate 150.2
    2-(2-methoxypropoxy) propanol 90.04
    mesitylene 30.08
    ε-caprolactone 279.13
    p-cymene 32.51
    epichlorohydrin 628.13
    1,1,1-trichloroethane 277.74
    2-aminoethanol 15.05
    morpholine-4-carbaldehyde 707.81
    sulfolane 1350.85
    2,2,4-trimethylpentane 5.13
    2-methyltetrahydrofuran 195.77
    n-hexyl acetate 65.05
    isooctane 1.96
    2-(2-butoxyethoxy)ethanol 69.32
    sec-butyl acetate 68.68
    tert-butyl acetate 106.31
    decalin 11.14
    glycerin 21.69
    diglyme 227.04
    acrylic acid 115.77
    isopropyl myristate 27.78
    n-butyric acid 72.66
    acetyl acetate 192.98
    di(2-ethylhexyl) phthalate 37.73
    ethyl propionate 124.44
    nitromethane 875.19
    1,2-diethoxyethane 100.71
    benzonitrile 198.53
    trioctyl phosphate 17.99
    1-bromopropane 104.19
    gamma-valerolactone 626.82
    n-decanol 7.26
    triethyl phosphate 84.74
    4-methyl-2-pentanol 9.24
    propionitrile 88.9
    vinylene carbonate 311.09
    1,1,2-trichlorotrifluoroethane 401.31
    DMS 197.19
    cumene 42.02
    2-octanol 5.89
    2-hexanone 91.55
    octyl acetate 33.94
    limonene 42.12
    1,2-dimethoxyethane 244.42
    ethyl orthosilicate 62.18
    tributyl phosphate 37.8
    diacetone alcohol 88.58
    N,N-dimethylaniline 166.24
    acrylonitrile 207.52
    aniline 101.94
    1,3-propanediol 21.11
    bromobenzene 275.65
    dibromomethane 332.31
    1,1,2,2-tetrachloroethane 606.16
    2-methyl-cyclohexyl acetate 92.87
    tetrabutyl urea 60.15
    diisobutyl methanol 12.29
    2-phenylethanol 60.99
    styrene 98.27
    dioctyl adipate 67.76
    dimethyl sulfate 516.32
    ethyl butyrate 105.51
    methyl lactate 74.78
    butyl lactate 42.06
    diethyl carbonate 99.82
    propanediol butyl ether 27.31
    triethyl orthoformate 72.46
    p-tert-butyltoluene 28.94
    methyl 4-tert-butylbenzoate 119.09
    morpholine 168.14
    tert-butylamine 18.55
    n-dodecanol 5.68
    dimethoxymethane 192.21
    ethylene carbonate 191.86
    cyrene 143.23
    2-ethoxyethyl acetate 100.43
    2-ethylhexyl acetate 91.7
    1,2,4-trichlorobenzene 409.12
    4-methylpyridine 388.07
    dibutyl ether 30.46
    2,6-dimethyl-4-heptanol 12.29
    DEF 297.17
    dimethyl isosorbide 289.8
    tetrachloroethylene 322.94
    eugenol 97.45
    triacetin 146.27
    span 80 49.36
    1,4-butanediol 11.39
    1,1-dichloroethane 239.04
    2-methyl-1-pentanol 21.02
    methyl formate 210.94
    2-methyl-1-butanol 17.84
    n-decane 2.07
    butyronitrile 62.6
    3,7-dimethyl-1-octanol 16.34
    1-chlorooctane 13.47
    1-chlorotetradecane 6.05
    n-nonane 1.89
    undecane 1.52
    tert-butylcyclohexane 8.4
    cyclooctane 3.15
    cyclopentanol 36.32
    tetrahydropyran 83.99
    tert-amyl methyl ether 79.77
    2,5,8-trioxanonane 169.13
    1-hexene 24.45
    2-isopropoxyethanol 44.94
    2,2,2-trifluoroethanol 92.93
    methyl butyrate 163.33

    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