3-[5-(Hex-4-EN-2-ynoyl)furan-2-YL]prop-2-enoic acid

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  • Identifiers

    CAS number
    117783-52-5

    Molecular formula
    C13H10O4

    SMILES
    CC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 52.96%
    Sweet 42.26%
    Caramellic 37.84%
    Cinnamon 32.74%
    Roasted 31.9%
    Nutty 31.85%
    Warm 28.05%
    Balsamic 27.59%
    Vanilla 26.71%
    Burnt 26.04%

     

    Flavor
    Bitter 54.71%
    Odorless 41.17%
    Nutty 23.2%
    Very mild 22.31%
    Nitrile 21.05%
    Taco 20.46%
    Bread crust 20.27%
    Roasted peanuts 19.83%
    Yeast 19.15%
    Oriental 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    5.7 (weak acid)

    Molecular weight
    230.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    402°C

    Flash point

    • 194.63 ˚C est.

  • Synonyms

    • DTXSID501197168
    • 2-Propenoic acid, 3-[5-(1-oxo-4-hexen-2-ynyl)-2-furanyl]-
    • 3-[5-(HEX-4-EN-2-YNOYL)FURAN-2-YL]PROP-2-ENOIC ACID
    • 117783-52-5
    • 117783-52-5

  • Applications

    3-[5-(Hex-4-EN-2-ynoyl)furan-2-YL]prop-2-enoic acid (CAS 117783-52-5) is primarily used as a functional monomer and intermediate for polymer and materials synthesis. The acrylate moiety enables radical polymerization, making it suitable for UV-curable coatings, adhesives, and ink formulations. The furan-2-YL unit and terminal alkyne enable post-polymerization modifications via click chemistry, enabling surface modification and functionalization of polymer networks. It can be used as a crosslinkable building block in specialty resins and composites, including optoelectronic coatings and photoresists. It may also serve as an intermediate in the synthesis of functional polymers with tailored rheology and adhesion properties. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 158.72
    methanol 272.47
    isopropanol 72.36
    water 0.21
    ethyl acetate 84.1
    n-propanol 84.64
    acetone 258.35
    n-butanol 70.1
    acetonitrile 79.53
    DMF 680.42
    toluene 22.84
    isobutanol 49.49
    1,4-dioxane 106.46
    methyl acetate 148.23
    THF 320.64
    2-butanone 193.09
    n-pentanol 55.96
    sec-butanol 69.02
    n-hexane 0.47
    ethylene glycol 55.21
    NMP 248.39
    cyclohexane 0.61
    DMSO 645.76
    n-butyl acetate 51.85
    n-octanol 19.39
    chloroform 36.39
    n-propyl acetate 56.51
    acetic acid 79.85
    dichloromethane 76.54
    cyclohexanone 98.88
    propylene glycol 54.57
    isopropyl acetate 54.03
    DMAc 744.19
    2-ethoxyethanol 194.18
    isopentanol 64.09
    n-heptane 0.73
    ethyl formate 50.68
    1,2-dichloroethane 69.41
    n-hexanol 35.78
    2-methoxyethanol 385.05
    isobutyl acetate 36.47
    tetrachloromethane 2.19
    n-pentyl acetate 26.54
    transcutol 324.03
    n-heptanol 17.91
    ethylbenzene 16.7
    MIBK 60.8
    2-propoxyethanol 122.37
    tert-butanol 108.51
    MTBE 84.58
    2-butoxyethanol 58.34
    propionic acid 54.05
    o-xylene 16.71
    formic acid 77.46
    diethyl ether 58.01
    m-xylene 14.57
    p-xylene 19.94
    chlorobenzene 20.65
    dimethyl carbonate 72.65
    n-octane 0.62
    formamide 196.2
    cyclopentanone 163.72
    2-pentanone 100.97
    anisole 73.71
    cyclopentyl methyl ether 65.96
    gamma-butyrolactone 162.95
    1-methoxy-2-propanol 220.47
    pyridine 102.27
    3-pentanone 76.37
    furfural 137.36
    n-dodecane 1.42
    diethylene glycol 135.97
    diisopropyl ether 12.98
    tert-amyl alcohol 98.97
    acetylacetone 117.8
    n-hexadecane 1.58
    acetophenone 69.76
    methyl propionate 100.91
    isopentyl acetate 51.31
    trichloroethylene 102.4
    n-nonanol 19.59
    cyclohexanol 38.3
    benzyl alcohol 64.99
    2-ethylhexanol 22.45
    isooctanol 16.91
    dipropyl ether 22.34
    1,2-dichlorobenzene 22.11
    ethyl lactate 43.76
    propylene carbonate 66.3
    n-methylformamide 192.6
    2-pentanol 40.18
    n-pentane 0.45
    1-propoxy-2-propanol 75.81
    1-methoxy-2-propyl acetate 77.34
    2-(2-methoxypropoxy) propanol 88.45
    mesitylene 8.89
    ε-caprolactone 78.67
    p-cymene 11.52
    epichlorohydrin 237.32
    1,1,1-trichloroethane 25.55
    2-aminoethanol 84.63
    morpholine-4-carbaldehyde 230.94
    sulfolane 193.55
    2,2,4-trimethylpentane 1.3
    2-methyltetrahydrofuran 131.87
    n-hexyl acetate 39.09
    isooctane 0.78
    2-(2-butoxyethoxy)ethanol 106.76
    sec-butyl acetate 42.76
    tert-butyl acetate 71.49
    decalin 1.71
    glycerin 98.32
    diglyme 189.42
    acrylic acid 54.41
    isopropyl myristate 21.2
    n-butyric acid 54.09
    acetyl acetate 42.86
    di(2-ethylhexyl) phthalate 26.19
    ethyl propionate 49.61
    nitromethane 229.35
    1,2-diethoxyethane 75.32
    benzonitrile 42.57
    trioctyl phosphate 17.43
    1-bromopropane 27.97
    gamma-valerolactone 190.12
    n-decanol 16.79
    triethyl phosphate 26.86
    4-methyl-2-pentanol 24.83
    propionitrile 58.16
    vinylene carbonate 57.44
    1,1,2-trichlorotrifluoroethane 112.38
    DMS 60.06
    cumene 13.13
    2-octanol 12.98
    2-hexanone 64.28
    octyl acetate 27.01
    limonene 14.67
    1,2-dimethoxyethane 241.36
    ethyl orthosilicate 24.74
    tributyl phosphate 23.16
    diacetone alcohol 120.55
    N,N-dimethylaniline 52.16
    acrylonitrile 88.62
    aniline 47.5
    1,3-propanediol 113.76
    bromobenzene 17.86
    dibromomethane 34.46
    1,1,2,2-tetrachloroethane 69.06
    2-methyl-cyclohexyl acetate 36.66
    tetrabutyl urea 38.6
    diisobutyl methanol 15.37
    2-phenylethanol 47.83
    styrene 21.83
    dioctyl adipate 35.4
    dimethyl sulfate 128.2
    ethyl butyrate 37.43
    methyl lactate 73.65
    butyl lactate 31.92
    diethyl carbonate 30.38
    propanediol butyl ether 58.93
    triethyl orthoformate 31.38
    p-tert-butyltoluene 11.0
    methyl 4-tert-butylbenzoate 54.43
    morpholine 161.45
    tert-butylamine 38.23
    n-dodecanol 14.09
    dimethoxymethane 309.44
    ethylene carbonate 44.75
    cyrene 84.18
    2-ethoxyethyl acetate 56.01
    2-ethylhexyl acetate 37.06
    1,2,4-trichlorobenzene 32.09
    4-methylpyridine 88.03
    dibutyl ether 24.34
    2,6-dimethyl-4-heptanol 15.37
    DEF 137.64
    dimethyl isosorbide 118.83
    tetrachloroethylene 33.34
    eugenol 62.87
    triacetin 57.85
    span 80 51.14
    1,4-butanediol 44.69
    1,1-dichloroethane 38.94
    2-methyl-1-pentanol 55.04
    methyl formate 139.32
    2-methyl-1-butanol 62.05
    n-decane 1.65
    butyronitrile 45.19
    3,7-dimethyl-1-octanol 23.32
    1-chlorooctane 9.08
    1-chlorotetradecane 5.85
    n-nonane 1.17
    undecane 1.54
    tert-butylcyclohexane 1.79
    cyclooctane 0.35
    cyclopentanol 45.32
    tetrahydropyran 69.57
    tert-amyl methyl ether 79.21
    2,5,8-trioxanonane 155.69
    1-hexene 6.25
    2-isopropoxyethanol 107.95
    2,2,2-trifluoroethanol 29.86
    methyl butyrate 67.61

    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